2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one

C23H38O2 — CID 91276610

IUPAC2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one
SMILESCCCC=C(CC=CCCCCCO)C(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H38O2/c1-5-6-15-20(16-11-9-7-8-10-12-18-24)22(25)21-19(2)14-13-17-23(21,3)4/h9,11,15,24H,5-8,10,12-14,16-18H2,1-4H3
InChIKeyFUXGULSXURBXCK-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.31
Rot. Bonds11

About 2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one

2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one (PubChem CID 91276610) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one.

Molecular Properties

Compound Name2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one
PubChem CID91276610
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one
SMILESCCCC=C(CC=CCCCCCO)C(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C23H38O2/c1-5-6-15-20(16-11-9-7-8-10-12-18-24)22(25)21-19(2)14-13-17-23(21,3)4/h9,11,15,24H,5-8,10,12-14,16-18H2,1-4H3
InChIKeyFUXGULSXURBXCK-UHFFFAOYSA-N
XLogP6.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one
CID 23338010
(Z)-undec-7-en-1-ol
CID 93484782
(E)-hexadec-12-en-1-ol
CID 6431319
2-butylidenetridec-4-enamide
CID 175316783
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-octadec-9-enoic acid
CID 90659725
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(Z)-hexadec-9-enoic acid
CID 175595647
disodium;hydride;octadec-9-en-1-ol
CID 173039862
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate
CID 165274639
(E)-docos-9-en-1-ol
CID 23502502
(E)-heptadec-7-en-1-ol
CID 19790013
(5Z,11Z)-icosa-5,11-dien-1-ol
CID 51353972
(E)-heptadec-5-en-1-ol
CID 170849266

Frequently Asked Questions

What is the IUPAC name of 2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one?
The IUPAC name of 2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one (CID 91276610) is 2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one.
What is the SMILES notation for 2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one?
The canonical SMILES for 2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one is CCCC=C(CC=CCCCCCO)C(=O)C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one?
The InChIKey is FUXGULSXURBXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-5-6-15-20(16-11-9-7-8-10-12-18-24)22(25)21-19(2)14-13-17-23(21,3)4/h9,11,15,24H,5-8,10,12-14,16-18H2,1-4H3.
What are the key properties of 2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one?
2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one has a molecular weight of 346.56 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one is sourced from PubChem (CID 91276610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).