1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate

C27H50O4 — CID 91710490

IUPAC1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC1CCCCC1C
InChIInChI=1S/C27H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-30-26(28)21-22-27(29)31-25-20-17-16-19-24(25)2/h24-25H,3-23H2,1-2H3
InChIKeyPXALTONLEBTLOW-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.91
Rot. Bonds19

About 1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate

1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate (PubChem CID 91710490) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate.

Molecular Properties

Compound Name1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate
PubChem CID91710490
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC1CCCCC1C
InChIInChI=1S/C27H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-30-26(28)21-22-27(29)31-25-20-17-16-19-24(25)2/h24-25H,3-23H2,1-2H3
InChIKeyPXALTONLEBTLOW-UHFFFAOYSA-N
XLogP7.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.91
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

1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate
CID 91713389
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
4-O-(2-methylcyclohexyl) 1-O-(2-methylpropyl) butanedioate
CID 91702025
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
hexyl 4-(dicyclohexylamino)-4-oxobutanoate
CID 91701072
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
tetracosyl tetracontanoate
CID 168953173

Frequently Asked Questions

What is the IUPAC name of 1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate?
The IUPAC name of 1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate (CID 91710490) is 1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate.
What is the SMILES notation for 1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate?
The canonical SMILES for 1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate is CCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC1CCCCC1C.
What is the InChIKey of 1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate?
The InChIKey is PXALTONLEBTLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-30-26(28)21-22-27(29)31-25-20-17-16-19-24(25)2/h24-25H,3-23H2,1-2H3.
What are the key properties of 1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate?
1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate has a molecular weight of 438.69 g/mol, XLogP of 7.91, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate is sourced from PubChem (CID 91710490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).