(3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one

C20H32O2 — CID 162969111

IUPAC(3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one
SMILESC/C1=C\C=C(\C(C)(C)O)CC[C@@H](C)CC(=O)C/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-15-7-6-8-16(2)13-19(21)14-17(3)10-12-18(11-9-15)20(4,5)22/h8-9,11,17,22H,6-7,10,12-14H2,1-5H3/b15-9+,16-8+,18-11+/t17-/m1/s1
InChIKeyKECRMPBXABTDAG-CVQMHHDFSA-N
MW304.47 g/mol
LogP5.14
Rot. Bonds1

About (3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one

(3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one (PubChem CID 162969111) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one.

Molecular Properties

Compound Name(3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one
PubChem CID162969111
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one
SMILESC/C1=C\C=C(\C(C)(C)O)CC[C@@H](C)CC(=O)C/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-15-7-6-8-16(2)13-19(21)14-17(3)10-12-18(11-9-15)20(4,5)22/h8-9,11,17,22H,6-7,10,12-14H2,1-5H3/b15-9+,16-8+,18-11+/t17-/m1/s1
InChIKeyKECRMPBXABTDAG-CVQMHHDFSA-N
XLogP5.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Hydroxybisabola-1,10-dien-9-one
CID 14633004
Grandilobatin C
CID 24899406
Grandilobatin D
CID 44585760
Germacrenone
CID 90477896
3-Hydroxy-1,10-bisaboladien-9-one
CID 14633003
Kagimminol A
CID 171037998
Grandilobatin E
CID 44585761
Nardoguaianone J
CID 5320011
Nardoguaianone K
CID 5320012
(8S,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one
CID 15380738
10-Hydroxy-2,6,10-trimethyldodeca-2,11-dien-4-one
CID 11368417
Verticinol A
CID 139585723

Frequently Asked Questions

What is the IUPAC name of (3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one?
The IUPAC name of (3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one (CID 162969111) is (3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one.
What is the SMILES notation for (3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one?
The canonical SMILES for (3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one is C/C1=C\C=C(\C(C)(C)O)CC[C@@H](C)CC(=O)C/C(C)=C/CC1.
What is the InChIKey of (3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one?
The InChIKey is KECRMPBXABTDAG-CVQMHHDFSA-N. The full InChI is InChI=1S/C20H32O2/c1-15-7-6-8-16(2)13-19(21)14-17(3)10-12-18(11-9-15)20(4,5)22/h8-9,11,17,22H,6-7,10,12-14H2,1-5H3/b15-9+,16-8+,18-11+/t17-/m1/s1.
What are the key properties of (3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one?
(3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one has a molecular weight of 304.47 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one is sourced from PubChem (CID 162969111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).