ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene

C60H80O2 — CID 158418715

IUPACethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene
SMILESC/C=C\C(C)(C)OC.CC.CC.CC.CC.Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(C)(C)C=C3.Cc1ccc2c(c1)C(C)(C)c1ccc3ccccc3c1-2
InChIInChI=1S/C25H24O.C20H18.C7H14O.4C2H6/c1-15-10-11-18-20(14-15)25(4,5)22-19-12-13-24(2,3)26-23(19)17-9-7-6-8-16(17)21(18)22;1-13-8-10-16-18(12-13)20(2,3)17-11-9-14-6-4-5-7-15(14)19(16)17;1-5-6-7(2,3)8-4;4*1-2/h6-14H,1-5H3;4-12H,1-3H3;5-6H,1-4H3;4*1-2H3/b;;6-5-;;;;
InChIKeyHAFLIJKQQCWSIO-JORHHAHSSA-N
MW833.30 g/mol
LogP18.19
Rot. Bonds2

About ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene

ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene (PubChem CID 158418715) has the molecular formula C60H80O2 and a molecular weight of 833.30 g/mol. Its IUPAC name is ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene.

Molecular Properties

Compound Nameethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene
PubChem CID158418715
Molecular FormulaC60H80O2
Molecular Weight833.30 g/mol
Exact Mass832.62
IUPAC Nameethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene
SMILESC/C=C\C(C)(C)OC.CC.CC.CC.CC.Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(C)(C)C=C3.Cc1ccc2c(c1)C(C)(C)c1ccc3ccccc3c1-2
InChIInChI=1S/C25H24O.C20H18.C7H14O.4C2H6/c1-15-10-11-18-20(14-15)25(4,5)22-19-12-13-24(2,3)26-23(19)17-9-7-6-8-16(17)21(18)22;1-13-8-10-16-18(12-13)20(2,3)17-11-9-14-6-4-5-7-15(14)19(16)17;1-5-6-7(2,3)8-4;4*1-2/h6-14H,1-5H3;4-12H,1-3H3;5-6H,1-4H3;4*1-2H3/b;;6-5-;;;;
InChIKeyHAFLIJKQQCWSIO-JORHHAHSSA-N
XLogP18.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.30
LogP ≤ 518.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene with MolForge

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Related Compounds

ethane;4,4,18,21,21-pentamethyl-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8,10,12,15(20),16,18-nonaene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 160710445
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-phenanthren-3-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015424
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015401
18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015510
5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015518
5-dibenzofuran-2-yl-5-(4-methoxyphenyl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015504
N,N-diphenyl-4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)aniline
CID 170015507
10-fluoro-18,21,21-trimethyl-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
CID 170328692
4-[4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenyl]morpholine
CID 142468683
1-(naphthalen-1-ylmethyl)naphthalene;12,12,19,22,22-pentamethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 143607892
CID 174145271
CID 174145271
18-fluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 168851647

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene?
The IUPAC name of ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene (CID 158418715) is ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene.
What is the SMILES notation for ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene?
The canonical SMILES for ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene is C/C=C\C(C)(C)OC.CC.CC.CC.CC.Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(C)(C)C=C3.Cc1ccc2c(c1)C(C)(C)c1ccc3ccccc3c1-2.
What is the InChIKey of ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene?
The InChIKey is HAFLIJKQQCWSIO-JORHHAHSSA-N. The full InChI is InChI=1S/C25H24O.C20H18.C7H14O.4C2H6/c1-15-10-11-18-20(14-15)25(4,5)22-19-12-13-24(2,3)26-23(19)17-9-7-6-8-16(17)21(18)22;1-13-8-10-16-18(12-13)20(2,3)17-11-9-14-6-4-5-7-15(14)19(16)17;1-5-6-7(2,3)8-4;4*1-2/h6-14H,1-5H3;4-12H,1-3H3;5-6H,1-4H3;4*1-2H3/b;;6-5-;;;;.
What are the key properties of ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene?
ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene has a molecular weight of 833.30 g/mol, XLogP of 18.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-4-methoxy-4-methylpent-2-ene;5,5,18,21,21-pentamethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene;7,7,9-trimethylbenzo[c]fluorene is sourced from PubChem (CID 158418715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).