1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate

C20H32O4 — CID 91704266

IUPAC1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OCC2CCCCC2)CCCC1
InChIInChI=1S/C20H32O4/c1-16-8-5-6-11-18(16)15-24-20(22)13-7-12-19(21)23-14-17-9-3-2-4-10-17/h17H,2-15H2,1H3
InChIKeyFORLWRMUCYQMGW-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.71
Rot. Bonds8

About 1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate

1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (PubChem CID 91704266) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
PubChem CID91704266
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OCC2CCCCC2)CCCC1
InChIInChI=1S/C20H32O4/c1-16-8-5-6-11-18(16)15-24-20(22)13-7-12-19(21)23-14-17-9-3-2-4-10-17/h17H,2-15H2,1H3
InChIKeyFORLWRMUCYQMGW-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate with MolForge

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Related Compounds

Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
Dimethyl 2-cyclohexyl-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
CID 15833735
Succinic acid, cyclohexylmethyl (2-methylcyclohex-1-en-1-yl)methyl ester
CID 91704239
Glutaric acid, (2-methylcyclohex-1-enyl)methyl hept-2-yl ester
CID 91704264
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2-ethylhexyl ester
CID 91704265
Glutaric acid, (2-methylcyclohex-1-enyl)methyl dodec-2-en-1-yl ester
CID 91704268
Glutaric acid, (2-methylcyclohex-1-enyl)methyl tridec-2-yn-1-yl ester
CID 91704269
Glutaric acid, di((2-methylcyclohex-1-enyl)methyl) ester
CID 91704270
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 3-methylbut-2-yl ester
CID 91704380
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2-methylpent-3-yl ester
CID 91704381
Glutaric acid, 2-(cyclohexyl)ethyl dodec-2-en-1-yl ester
CID 91704755
Glutaric acid, dodec-2-en-1-yl 2-ethylhexyl ester
CID 91706036

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (CID 91704266) is 1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is CC1=C(COC(=O)CCCC(=O)OCC2CCCCC2)CCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The InChIKey is FORLWRMUCYQMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-16-8-5-6-11-18(16)15-24-20(22)13-7-12-19(21)23-14-17-9-3-2-4-10-17/h17H,2-15H2,1H3.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate has a molecular weight of 336.47 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 5-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is sourced from PubChem (CID 91704266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).