1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate

C19H30O4 — CID 91704239

IUPAC1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate
SMILESCC1=C(COC(=O)CCC(=O)OCC2CCCCC2)CCCC1
InChIInChI=1S/C19H30O4/c1-15-7-5-6-10-17(15)14-23-19(21)12-11-18(20)22-13-16-8-3-2-4-9-16/h16H,2-14H2,1H3
InChIKeyNJJFXGNPGTUADD-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.32
Rot. Bonds7

About 1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate

1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate (PubChem CID 91704239) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate
PubChem CID91704239
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate
SMILESCC1=C(COC(=O)CCC(=O)OCC2CCCCC2)CCCC1
InChIInChI=1S/C19H30O4/c1-15-7-5-6-10-17(15)14-23-19(21)12-11-18(20)22-13-16-8-3-2-4-9-16/h16H,2-14H2,1H3
InChIKeyNJJFXGNPGTUADD-UHFFFAOYSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Succinic acid, 2-ethylhexyl geranyl ester
CID 91694825
Succinic acid, cyclohexylmethyl geranyl ester
CID 91694826
Succinic acid, 2-ethylhexyl neryl ester
CID 91700326
Succinic acid, cyclohexylmethyl neryl ester
CID 91700327
Succinic acid, cyclohexylmethyl cis-pent-2-en-1-yl ester
CID 91700836
Succinic acid, cyclohexylmethyl cis-hex-2-en-1-yl ester
CID 91700843
Succinic acid, hept-2-yl (2-methylcyclohex-1-en-1-yl)methyl ester
CID 91704261
Succinic acid, 2-ethylhexyl (2-methylcyclohex-1-en-1-yl)methyl ester
CID 91704262
Glutaric acid, (2-methylcyclohex-1-enyl)methyl cyclohexylmethyl ester
CID 91704266
Dioctyl 2-cyclohexylidenebutanedioate
CID 21304251
bis(2-methylpropyl) (Z)-2,3-dicyclohexylbut-2-enedioate
CID 22227566
dibutyl (Z)-2,3-dicyclohexylbut-2-enedioate
CID 22227567

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate (CID 91704239) is 1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate is CC1=C(COC(=O)CCC(=O)OCC2CCCCC2)CCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate?
The InChIKey is NJJFXGNPGTUADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-15-7-5-6-10-17(15)14-23-19(21)12-11-18(20)22-13-16-8-3-2-4-9-16/h16H,2-14H2,1H3.
What are the key properties of 1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate?
1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate has a molecular weight of 322.45 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 4-O-[(2-methylcyclohexen-1-yl)methyl] butanedioate is sourced from PubChem (CID 91704239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).