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

C26H44O2 — CID 123249320

IUPAC(1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)(C)CC(C1C=C(C(=O)OC2(C)CCCCC2)C=CC1)C(C)(C)CC
InChIInChI=1S/C26H44O2/c1-8-24(3,4)19-22(25(5,6)9-2)20-14-13-15-21(18-20)23(27)28-26(7)16-11-10-12-17-26/h13,15,18,20,22H,8-12,14,16-17,19H2,1-7H3
InChIKeyTXWITCARPGVXPJ-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.63
Rot. Bonds8

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

(1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 123249320) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is (1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
PubChem CID123249320
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name(1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)(C)CC(C1C=C(C(=O)OC2(C)CCCCC2)C=CC1)C(C)(C)CC
InChIInChI=1S/C26H44O2/c1-8-24(3,4)19-22(25(5,6)9-2)20-14-13-15-21(18-20)23(27)28-26(7)16-11-10-12-17-26/h13,15,18,20,22H,8-12,14,16-17,19H2,1-7H3
InChIKeyTXWITCARPGVXPJ-UHFFFAOYSA-N
XLogP7.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of (1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate (CID 123249320) is (1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for (1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for (1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate is CCC(C)(C)CC(C1C=C(C(=O)OC2(C)CCCCC2)C=CC1)C(C)(C)CC.
What is the InChIKey of (1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is TXWITCARPGVXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-8-24(3,4)19-22(25(5,6)9-2)20-14-13-15-21(18-20)23(27)28-26(7)16-11-10-12-17-26/h13,15,18,20,22H,8-12,14,16-17,19H2,1-7H3.
What are the key properties of (1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate?
(1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 388.64 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 3-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 123249320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).