bis[3-(4-methylcyclohexyl)butyl] butanedioate

C26H46O4 — CID 69428277

IUPACbis[3-(4-methylcyclohexyl)butyl] butanedioate
SMILESCC1CCC(C(C)CCOC(=O)CCC(=O)OCCC(C)C2CCC(C)CC2)CC1
InChIInChI=1S/C26H46O4/c1-19-5-9-23(10-6-19)21(3)15-17-29-25(27)13-14-26(28)30-18-16-22(4)24-11-7-20(2)8-12-24/h19-24H,5-18H2,1-4H3
InChIKeyDPUQDTOPKLZLFV-UHFFFAOYSA-N
MW422.65 g/mol
LogP6.56
Rot. Bonds11

About bis[3-(4-methylcyclohexyl)butyl] butanedioate

bis[3-(4-methylcyclohexyl)butyl] butanedioate (PubChem CID 69428277) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is bis[3-(4-methylcyclohexyl)butyl] butanedioate.

Molecular Properties

Compound Namebis[3-(4-methylcyclohexyl)butyl] butanedioate
PubChem CID69428277
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namebis[3-(4-methylcyclohexyl)butyl] butanedioate
SMILESCC1CCC(C(C)CCOC(=O)CCC(=O)OCCC(C)C2CCC(C)CC2)CC1
InChIInChI=1S/C26H46O4/c1-19-5-9-23(10-6-19)21(3)15-17-29-25(27)13-14-26(28)30-18-16-22(4)24-11-7-20(2)8-12-24/h19-24H,5-18H2,1-4H3
InChIKeyDPUQDTOPKLZLFV-UHFFFAOYSA-N
XLogP6.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylcyclohexyl)butan-1-amine
CID 81013064
carbamic acid;1-methyl-4-propan-2-ylcyclohexane
CID 67059714
1-O-butyl 4-O-(1-cyclopentylethyl) butanedioate
CID 91702667
ethyl 3-cyclopropylbutanoate
CID 47078610
methyl 2-(4-methylcyclohexyl)propanoate
CID 22035514
methyl 2-amino-2-(4-methylcyclohexyl)acetate
CID 64747912
1-butan-2-yl-4-methylcyclohexane
CID 20676481
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
3-methylbutyl 3-(cyclopropylamino)propanoate
CID 61278682
propyl 4-cyclopentyl-4-hydroxybutanoate
CID 62071388
2-(4-methylcyclohexyl)propanamide
CID 175989942
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964

Frequently Asked Questions

What is the IUPAC name of bis[3-(4-methylcyclohexyl)butyl] butanedioate?
The IUPAC name of bis[3-(4-methylcyclohexyl)butyl] butanedioate (CID 69428277) is bis[3-(4-methylcyclohexyl)butyl] butanedioate.
What is the SMILES notation for bis[3-(4-methylcyclohexyl)butyl] butanedioate?
The canonical SMILES for bis[3-(4-methylcyclohexyl)butyl] butanedioate is CC1CCC(C(C)CCOC(=O)CCC(=O)OCCC(C)C2CCC(C)CC2)CC1.
What is the InChIKey of bis[3-(4-methylcyclohexyl)butyl] butanedioate?
The InChIKey is DPUQDTOPKLZLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-19-5-9-23(10-6-19)21(3)15-17-29-25(27)13-14-26(28)30-18-16-22(4)24-11-7-20(2)8-12-24/h19-24H,5-18H2,1-4H3.
What are the key properties of bis[3-(4-methylcyclohexyl)butyl] butanedioate?
bis[3-(4-methylcyclohexyl)butyl] butanedioate has a molecular weight of 422.65 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-methylcyclohexyl)butyl] butanedioate is sourced from PubChem (CID 69428277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).