18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene

C29H22O3 — CID 144582522

IUPAC18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
SMILESC=Cc1cc2c(cc1/C=C(\C)OC)oc1cc3c(cc12)oc1cc2cc(C)ccc2cc13
InChIInChI=1S/C29H22O3/c1-5-18-10-22-24-14-29-25(15-28(24)32-27(22)13-21(18)9-17(3)30-4)23-11-19-7-6-16(2)8-20(19)12-26(23)31-29/h5-15H,1H2,2-4H3/b17-9+
InChIKeyZJILHFJTEVZRLE-RQZCQDPDSA-N
MW418.49 g/mol
LogP8.60
Rot. Bonds3

About 18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene

18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene (PubChem CID 144582522) has the molecular formula C29H22O3 and a molecular weight of 418.49 g/mol. Its IUPAC name is 18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene.

Molecular Properties

Compound Name18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
PubChem CID144582522
Molecular FormulaC29H22O3
Molecular Weight418.49 g/mol
Exact Mass418.16
IUPAC Name18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
SMILESC=Cc1cc2c(cc1/C=C(\C)OC)oc1cc3c(cc12)oc1cc2cc(C)ccc2cc13
InChIInChI=1S/C29H22O3/c1-5-18-10-22-24-14-29-25(15-28(24)32-27(22)13-21(18)9-17(3)30-4)23-11-19-7-6-16(2)8-20(19)12-26(23)31-29/h5-15H,1H2,2-4H3/b17-9+
InChIKeyZJILHFJTEVZRLE-RQZCQDPDSA-N
XLogP8.60
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene with MolForge

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Related Compounds

iodomethane;methanethiol;methanol;18-methoxy-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 144582557
2-ethenyl-3-[(Z)-prop-1-enyl]naphtho[2,3-b][1]benzofuran
CID 166880404
3,6-dimethylbenzo[f][1]benzofuran
CID 13333920
(23-methyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaen-9-yl) trifluoromethanesulfonate
CID 158081401
1,2-bis(ethenyl)-4-methylbenzene;methoxymethane
CID 142804443
6-cyclohexyl-18-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 126657898
14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,22-diol
CID 144582613
2-ethenyl-3-fluoro-6-methylnaphthalene
CID 58718953
2-ethenyl-6-methyl-1-benzofuran
CID 142567600
2-methoxy-7-methyldibenzofuran
CID 122387372
9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 146497288
7-N,7-N,17-N,17-N-tetrakis(3,4,5-trimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 146497116

Frequently Asked Questions

What is the IUPAC name of 18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?
The IUPAC name of 18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene (CID 144582522) is 18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene.
What is the SMILES notation for 18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?
The canonical SMILES for 18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene is C=Cc1cc2c(cc1/C=C(\C)OC)oc1cc3c(cc12)oc1cc2cc(C)ccc2cc13.
What is the InChIKey of 18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?
The InChIKey is ZJILHFJTEVZRLE-RQZCQDPDSA-N. The full InChI is InChI=1S/C29H22O3/c1-5-18-10-22-24-14-29-25(15-28(24)32-27(22)13-21(18)9-17(3)30-4)23-11-19-7-6-16(2)8-20(19)12-26(23)31-29/h5-15H,1H2,2-4H3/b17-9+.
What are the key properties of 18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?
18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene has a molecular weight of 418.49 g/mol, XLogP of 8.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-ethenyl-19-[(E)-2-methoxyprop-1-enyl]-7-methyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene is sourced from PubChem (CID 144582522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).