(1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate

C25H42O2 — CID 123622216

IUPAC(1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)(C)CC(C1C=CC(C(=O)OC2(C)CCCC2)=CC1)C(C)(C)CC
InChIInChI=1S/C25H42O2/c1-8-23(3,4)18-21(24(5,6)9-2)19-12-14-20(15-13-19)22(26)27-25(7)16-10-11-17-25/h12,14-15,19,21H,8-11,13,16-18H2,1-7H3
InChIKeyWTYLKIKAGKCYEI-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.24
Rot. Bonds8

About (1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate

(1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 123622216) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
PubChem CID123622216
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name(1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)(C)CC(C1C=CC(C(=O)OC2(C)CCCC2)=CC1)C(C)(C)CC
InChIInChI=1S/C25H42O2/c1-8-23(3,4)18-21(24(5,6)9-2)19-12-14-20(15-13-19)22(26)27-25(7)16-10-11-17-25/h12,14-15,19,21H,8-11,13,16-18H2,1-7H3
InChIKeyWTYLKIKAGKCYEI-UHFFFAOYSA-N
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate with MolForge

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Related Compounds

Cattienoid F
CID 145720884
3-(4-Tert-butylcyclohexen-1-yl)-1-oxaspiro[4.5]dec-3-en-2-one
CID 10637122
2,2-dimethylpropanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 17957647
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] cyclopentanecarboxylate
CID 17957648
propanoyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 21660058
2-Acetoxy-2,4,6-tri-t-butylcyclohexa-3,5-dienone
CID 13902730
(5S)-5-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-3-ethenyl-5-methylfuran-2-one
CID 139250261
Retinol, propanoate;retinyl propionate;o~15~-propanoylretinoic acid;[(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] propionate;retinol, propanoate retinyl propionate o~15~-propanoylretinoic acid [(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] propionate
CID 73818855
3,6,10,10-Tetramethyl-1-oxa-spiro[4.5]deca-3,6-dien-2-one
CID 591522
[(2Z,4E,8E)-3,7-dimethyl-6-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trienyl] acetate
CID 11013364
(3Z)-4-methyl-3-[(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pyran-2,6-dione
CID 13588854
6,8-Dimethyl-1-oxaspiro[4.5]deca-3,7-dien-2-one
CID 14589234

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of (1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate (CID 123622216) is (1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for (1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for (1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate is CCC(C)(C)CC(C1C=CC(C(=O)OC2(C)CCCC2)=CC1)C(C)(C)CC.
What is the InChIKey of (1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is WTYLKIKAGKCYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-8-23(3,4)18-21(24(5,6)9-2)19-12-14-20(15-13-19)22(26)27-25(7)16-10-11-17-25/h12,14-15,19,21H,8-11,13,16-18H2,1-7H3.
What are the key properties of (1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate?
(1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 374.61 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 123622216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).