(2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one

C21H34O2 — CID 71727084

IUPAC(2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one
SMILESCO[C@@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C/CC/C(C)=C\C(=O)C1
InChIInChI=1S/C21H34O2/c1-16(2)19-11-10-17(3)8-7-9-18(4)14-20(22)15-21(5,23-6)13-12-19/h8,12-14,16,19H,7,9-11,15H2,1-6H3/b13-12+,17-8+,18-14-/t19-,21+/m1/s1
InChIKeyXEUGRJJXIPPPSC-BOBGQYPBSA-N
MW318.50 g/mol
LogP5.65
Rot. Bonds2

About (2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one

(2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one (PubChem CID 71727084) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one.

Molecular Properties

Compound Name(2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one
PubChem CID71727084
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one
SMILESCO[C@@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C/CC/C(C)=C\C(=O)C1
InChIInChI=1S/C21H34O2/c1-16(2)19-11-10-17(3)8-7-9-18(4)14-20(22)15-21(5,23-6)13-12-19/h8,12-14,16,19H,7,9-11,15H2,1-6H3/b13-12+,17-8+,18-14-/t19-,21+/m1/s1
InChIKeyXEUGRJJXIPPPSC-BOBGQYPBSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10756926
(7Z,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 161449094
1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 520190
(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 163472628
(1R,2E,6S,7E,9R,12E)-9-methoxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-ol
CID 15812567
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 11148775
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
(1E,5E,10E,12R)-1,5-dimethyl-9-methylidene-12-propan-2-ylcyclotetradeca-1,5,10-triene
CID 177497570
(1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
CID 6440192
(1E,6E)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene
CID 6436582
(1Z,3Z,6Z,10Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene
CID 5377896

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one?
The IUPAC name of (2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one (CID 71727084) is (2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one.
What is the SMILES notation for (2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one?
The canonical SMILES for (2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one is CO[C@@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C/CC/C(C)=C\C(=O)C1.
What is the InChIKey of (2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one?
The InChIKey is XEUGRJJXIPPPSC-BOBGQYPBSA-N. The full InChI is InChI=1S/C21H34O2/c1-16(2)19-11-10-17(3)8-7-9-18(4)14-20(22)15-21(5,23-6)13-12-19/h8,12-14,16,19H,7,9-11,15H2,1-6H3/b13-12+,17-8+,18-14-/t19-,21+/m1/s1.
What are the key properties of (2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one?
(2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one has a molecular weight of 318.50 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one is sourced from PubChem (CID 71727084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).