(2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one

C20H30O — CID 162533992

IUPAC(2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one
SMILESC/C1=C/C/C=C(\C)C=C[C@H](C(C)C)CC/C(C)=C/C(=O)C1
InChIInChI=1S/C20H30O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h7-9,11,14-15,19H,6,10,12-13H2,1-5H3/b11-9?,16-7+,17-8-,18-14+/t19-/m0/s1
InChIKeyMZTPSSNCTBEIEA-KVWDZWJMSA-N
MW286.46 g/mol
LogP5.80
Rot. Bonds1

About (2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one

(2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one (PubChem CID 162533992) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one.

Molecular Properties

Compound Name(2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one
PubChem CID162533992
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one
SMILESC/C1=C/C/C=C(\C)C=C[C@H](C(C)C)CC/C(C)=C/C(=O)C1
InChIInChI=1S/C20H30O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h7-9,11,14-15,19H,6,10,12-13H2,1-5H3/b11-9?,16-7+,17-8-,18-14+/t19-/m0/s1
InChIKeyMZTPSSNCTBEIEA-KVWDZWJMSA-N
XLogP5.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one with MolForge

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Related Compounds

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(2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one
CID 10756926
1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-5,7,10-trien-1-ol
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(4R,13R)-11-methyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
CID 162955521
(4R,5E,7E,10E,13R)-11-methyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
CID 163188442
(1E,6E)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene
CID 6436582
(2E,6E,10S,11E,13R)-13-methoxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one
CID 71727084
(1E,5E,10E,12R)-1,5-dimethyl-9-methylidene-12-propan-2-ylcyclotetradeca-1,5,10-triene
CID 177497570
(2E,7Z)-4-propan-2-ylcyclodeca-2,7-dien-1-one
CID 10888785
(6S)-3-methylidene-6-propan-2-ylcyclohexene;(6R)-3-methylidene-6-propan-2-ylcyclohexene
CID 76969298
5-propan-2-yl-2-(trideuteriomethyl)cyclohexa-1,3-diene
CID 169445508
(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
CID 46186115

Frequently Asked Questions

What is the IUPAC name of (2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one?
The IUPAC name of (2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one (CID 162533992) is (2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one.
What is the SMILES notation for (2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one?
The canonical SMILES for (2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one is C/C1=C/C/C=C(\C)C=C[C@H](C(C)C)CC/C(C)=C/C(=O)C1.
What is the InChIKey of (2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one?
The InChIKey is MZTPSSNCTBEIEA-KVWDZWJMSA-N. The full InChI is InChI=1S/C20H30O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h7-9,11,14-15,19H,6,10,12-13H2,1-5H3/b11-9?,16-7+,17-8-,18-14+/t19-/m0/s1.
What are the key properties of (2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one?
(2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one has a molecular weight of 286.46 g/mol, XLogP of 5.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S,9E,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-one is sourced from PubChem (CID 162533992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).