2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione

C22H38O3 — CID 3850145

IUPAC2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCCCCCCCCCCC(O)=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C22H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(23)21-19(24)16-22(2,3)17-20(21)25/h23H,4-17H2,1-3H3
InChIKeyLXSGFKJJXHCOTN-UHFFFAOYSA-N
MW350.54 g/mol
LogP6.46
Rot. Bonds12

About 2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione

2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 3850145) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID3850145
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
SMILESCCCCCCCCCCCCCC(O)=C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C22H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(23)21-19(24)16-22(2,3)17-20(21)25/h23H,4-17H2,1-3H3
InChIKeyLXSGFKJJXHCOTN-UHFFFAOYSA-N
XLogP6.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione
CID 11069535
2-(5-azido-1-hydroxypentylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 162420861
2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135527973
(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione
CID 86276225
5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
(3E)-1-acetyl-3-(1-hydroxydecylidene)pyrrolidine-2,4-dione
CID 54719386
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
methyl 4-(2-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526351
(2E)-2-(1-hydroxypentylidene)-3-(2-methoxyphenyl)imino-5,5-dimethylcyclohexan-1-one
CID 135495509
(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
CID 122407202
3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione
CID 67856983
(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
CID 54713804

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione (CID 3850145) is 2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione is CCCCCCCCCCCCCC(O)=C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is LXSGFKJJXHCOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(23)21-19(24)16-22(2,3)17-20(21)25/h23H,4-17H2,1-3H3.
What are the key properties of 2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione?
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 350.54 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 3850145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).