3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one

C20H32O — CID 72739214

IUPAC3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one
SMILESCC1=CCCC(C)CC(=O)CC(C)=CC=C(C(C)C)CC1
InChIInChI=1S/C20H32O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h7,10,12,15,17H,6,8-9,11,13-14H2,1-5H3
InChIKeyYUNYFWSRJFQWRJ-UHFFFAOYSA-N
MW288.48 g/mol
LogP6.02
Rot. Bonds1

About 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one

3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one (PubChem CID 72739214) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one.

Molecular Properties

Compound Name3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one
PubChem CID72739214
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one
SMILESCC1=CCCC(C)CC(=O)CC(C)=CC=C(C(C)C)CC1
InChIInChI=1S/C20H32O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h7,10,12,15,17H,6,8-9,11,13-14H2,1-5H3
InChIKeyYUNYFWSRJFQWRJ-UHFFFAOYSA-N
XLogP6.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one with MolForge

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Related Compounds

(1R,4S,8Z,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
CID 162969456
(8Z,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione
CID 11551472
2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid
CID 20847477
1,5-dimethylcyclohexene
CID 520362
(3E,8S,9E,13R)-10-(2-hydroxypropan-2-yl)-3,8,13-trimethylcyclotetradeca-3,9-diene-1,7-dione
CID 163022781
[(4E,8E,10E)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-4,8,10-trien-1-yl] acetate
CID 23252104
3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione
CID 72740040
(1R,2R)-2-hydroxy-1,5-dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-trien-16-one
CID 162856924
(3S,3aS,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,12-diol
CID 162855353
(2R,5E,9Z,11E)-5,9-dimethyl-12-propan-2-yl-2-prop-1-en-2-yl-1-oxacyclotrideca-5,9,11-triene
CID 10979097
(2R,5E,9E,11Z)-5,9-dimethyl-12-propan-2-yl-2-prop-1-en-2-yl-1-oxacyclotrideca-5,9,11-triene
CID 11822345
(3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione
CID 6441391

Frequently Asked Questions

What is the IUPAC name of 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one?
The IUPAC name of 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one (CID 72739214) is 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one.
What is the SMILES notation for 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one?
The canonical SMILES for 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one is CC1=CCCC(C)CC(=O)CC(C)=CC=C(C(C)C)CC1.
What is the InChIKey of 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one?
The InChIKey is YUNYFWSRJFQWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h7,10,12,15,17H,6,8-9,11,13-14H2,1-5H3.
What are the key properties of 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one?
3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one has a molecular weight of 288.48 g/mol, XLogP of 6.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one is sourced from PubChem (CID 72739214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).