(11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C32H50O4 — CID 20559476

IUPAC(11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC(=O)CCCCCCCCCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C32H50O4/c1-26(21-22-29-28(3)19-16-23-32(29,4)5)17-15-18-27(2)25-31(34)36-24-14-12-10-8-7-9-11-13-20-30(33)35-6/h15,17-18,21-22,25H,7-14,16,19-20,23-24H2,1-6H3/b18-15+,22-21+,26-17+,27-25+
InChIKeyJEPOEGSRWXXYQG-CEPYWHBRSA-N
MW498.75 g/mol
LogP8.75
Rot. Bonds16

About (11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

(11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 20559476) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is (11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name(11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID20559476
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name(11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC(=O)CCCCCCCCCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C32H50O4/c1-26(21-22-29-28(3)19-16-23-32(29,4)5)17-15-18-27(2)25-31(34)36-24-14-12-10-8-7-9-11-13-20-30(33)35-6/h15,17-18,21-22,25H,7-14,16,19-20,23-24H2,1-6H3/b18-15+,22-21+,26-17+,27-25+
InChIKeyJEPOEGSRWXXYQG-CEPYWHBRSA-N
XLogP8.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of (11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 20559476) is (11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for (11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for (11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is COC(=O)CCCCCCCCCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is JEPOEGSRWXXYQG-CEPYWHBRSA-N. The full InChI is InChI=1S/C32H50O4/c1-26(21-22-29-28(3)19-16-23-32(29,4)5)17-15-18-27(2)25-31(34)36-24-14-12-10-8-7-9-11-13-20-30(33)35-6/h15,17-18,21-22,25H,7-14,16,19-20,23-24H2,1-6H3/b18-15+,22-21+,26-17+,27-25+.
What are the key properties of (11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
(11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 498.75 g/mol, XLogP of 8.75, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-methoxy-11-oxoundecyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 20559476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).