ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone

C32H52O2 — CID 145108829

IUPACethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
SMILESCC.CC.CCCC(CC)OC1(C)/C=C\C(C(=O)C2=CC=C(C)C(C)(C)C=C2)=C/C(C)(C)/C=C\1
InChIInChI=1S/C28H40O2.2C2H6/c1-9-11-24(10-2)30-28(8)17-15-23(20-26(4,5)18-19-28)25(29)22-13-12-21(3)27(6,7)16-14-22;2*1-2/h12-20,24H,9-11H2,1-8H3;2*1-2H3/b17-15-,19-18-,23-20+;;
InChIKeyHSDDMNCZBJRJGU-ZXRDCQBQSA-N
MW468.77 g/mol
LogP9.51
Rot. Bonds7

About ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone

ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone (PubChem CID 145108829) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone.

Molecular Properties

Compound Nameethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
PubChem CID145108829
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Nameethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
SMILESCC.CC.CCCC(CC)OC1(C)/C=C\C(C(=O)C2=CC=C(C)C(C)(C)C=C2)=C/C(C)(C)/C=C\1
InChIInChI=1S/C28H40O2.2C2H6/c1-9-11-24(10-2)30-28(8)17-15-23(20-26(4,5)18-19-28)25(29)22-13-12-21(3)27(6,7)16-14-22;2*1-2/h12-20,24H,9-11H2,1-8H3;2*1-2H3/b17-15-,19-18-,23-20+;;
InChIKeyHSDDMNCZBJRJGU-ZXRDCQBQSA-N
XLogP9.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone with MolForge

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Related Compounds

(6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one
CID 57614690
2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one
CID 76625912
(3Z,7E,9E,12E,14E)-15-tert-butyl-7-ethenyl-5-methylidene-2-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]oxyheptadeca-1,3,7,9,12,14,16-heptaene-6,11-dione
CID 142218902
(5,5-Dimethylcyclohepta-1,6-dien-1-yl)-(6-methoxy-1-methyl-3-bicyclo[4.2.1]nona-2,4,7-trienyl)methanone
CID 144753163
ethane;[(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
CID 145096874
(2E,4E)-5-tert-butyl-2-ethenyl-1-[5-[(2E,3Z,5E)-2-ethylidene-5-[(2-methylpropan-2-yl)oxy]hepta-3,5-dienoyl]-3-methylcyclohepta-1,4,6-trien-1-yl]hepta-2,4,6-trien-1-one
CID 170066009
[(1E,4E,7Z)-6-methoxy-6-methylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
CID 145096875
[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
CID 145108830

Frequently Asked Questions

What is the IUPAC name of ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone?
The IUPAC name of ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone (CID 145108829) is ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone.
What is the SMILES notation for ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone?
The canonical SMILES for ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone is CC.CC.CCCC(CC)OC1(C)/C=C\C(C(=O)C2=CC=C(C)C(C)(C)C=C2)=C/C(C)(C)/C=C\1.
What is the InChIKey of ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone?
The InChIKey is HSDDMNCZBJRJGU-ZXRDCQBQSA-N. The full InChI is InChI=1S/C28H40O2.2C2H6/c1-9-11-24(10-2)30-28(8)17-15-23(20-26(4,5)18-19-28)25(29)22-13-12-21(3)27(6,7)16-14-22;2*1-2/h12-20,24H,9-11H2,1-8H3;2*1-2H3/b17-15-,19-18-,23-20+;;.
What are the key properties of ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone?
ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone has a molecular weight of 468.77 g/mol, XLogP of 9.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone is sourced from PubChem (CID 145108829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).