6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate

C19H34O4 — CID 91713284

IUPAC6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
SMILESCC(C)CCCOC(=O)CCCCC(=O)OCC1CCCCC1
InChIInChI=1S/C19H34O4/c1-16(2)9-8-14-22-18(20)12-6-7-13-19(21)23-15-17-10-4-3-5-11-17/h16-17H,3-15H2,1-2H3
InChIKeyVARUNTRWTZNLGT-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.65
Rot. Bonds11

About 6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate

6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate (PubChem CID 91713284) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate.

Molecular Properties

Compound Name6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
PubChem CID91713284
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
SMILESCC(C)CCCOC(=O)CCCCC(=O)OCC1CCCCC1
InChIInChI=1S/C19H34O4/c1-16(2)9-8-14-22-18(20)12-6-7-13-19(21)23-15-17-10-4-3-5-11-17/h16-17H,3-15H2,1-2H3
InChIKeyVARUNTRWTZNLGT-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
CID 91701965
2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate
CID 91721825
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
bis(4-methylpentyl) heptadecanedioate
CID 87117081
6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
CID 140963269
cycloheptylmethyl hexanoate
CID 54549126
4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698443
4-methylpentyl 16-methylheptadecanoate
CID 118937191
1-O-(cyclohexylmethyl) 5-O-propan-2-yl pentanedioate
CID 91707082
cycloheptylmethyl tridecanoate
CID 54548120
1-O-(cyclohexylmethyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
CID 91707096
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008

Frequently Asked Questions

What is the IUPAC name of 6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate?
The IUPAC name of 6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate (CID 91713284) is 6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate.
What is the SMILES notation for 6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate?
The canonical SMILES for 6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate is CC(C)CCCOC(=O)CCCCC(=O)OCC1CCCCC1.
What is the InChIKey of 6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate?
The InChIKey is VARUNTRWTZNLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-16(2)9-8-14-22-18(20)12-6-7-13-19(21)23-15-17-10-4-3-5-11-17/h16-17H,3-15H2,1-2H3.
What are the key properties of 6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate?
6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate is sourced from PubChem (CID 91713284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).