bis(1-pentylcyclohexyl) butanedioate

C26H46O4 — CID 174843513

IUPACbis(1-pentylcyclohexyl) butanedioate
SMILESCCCCCC1(OC(=O)CCC(=O)OC2(CCCCC)CCCCC2)CCCCC1
InChIInChI=1S/C26H46O4/c1-3-5-9-17-25(19-11-7-12-20-25)29-23(27)15-16-24(28)30-26(18-10-6-4-2)21-13-8-14-22-26/h3-22H2,1-2H3
InChIKeyCVRYUYMOBMVJBM-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.42
Rot. Bonds13

About bis(1-pentylcyclohexyl) butanedioate

bis(1-pentylcyclohexyl) butanedioate (PubChem CID 174843513) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is bis(1-pentylcyclohexyl) butanedioate.

Molecular Properties

Compound Namebis(1-pentylcyclohexyl) butanedioate
PubChem CID174843513
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namebis(1-pentylcyclohexyl) butanedioate
SMILESCCCCCC1(OC(=O)CCC(=O)OC2(CCCCC)CCCCC2)CCCCC1
InChIInChI=1S/C26H46O4/c1-3-5-9-17-25(19-11-7-12-20-25)29-23(27)15-16-24(28)30-26(18-10-6-4-2)21-13-8-14-22-26/h3-22H2,1-2H3
InChIKeyCVRYUYMOBMVJBM-UHFFFAOYSA-N
XLogP7.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.42
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-pentylcyclohexyl) butanoate
CID 101311537
(1-octylcyclopropyl) octanoate
CID 21488075
(1-ethylcyclopentyl) pentanoate
CID 123172403
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoroacetate
CID 58225766
4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262482
2-(1-heptylcyclopentyl)oxyiminoacetic acid
CID 57050934
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
(1-butylcyclopentyl) 2-methylbutanoate
CID 58776787
1-butyl-1-hydroperoxycyclohexane
CID 18362273
(1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
CID 56984803
hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate
CID 142756919

Frequently Asked Questions

What is the IUPAC name of bis(1-pentylcyclohexyl) butanedioate?
The IUPAC name of bis(1-pentylcyclohexyl) butanedioate (CID 174843513) is bis(1-pentylcyclohexyl) butanedioate.
What is the SMILES notation for bis(1-pentylcyclohexyl) butanedioate?
The canonical SMILES for bis(1-pentylcyclohexyl) butanedioate is CCCCCC1(OC(=O)CCC(=O)OC2(CCCCC)CCCCC2)CCCCC1.
What is the InChIKey of bis(1-pentylcyclohexyl) butanedioate?
The InChIKey is CVRYUYMOBMVJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-9-17-25(19-11-7-12-20-25)29-23(27)15-16-24(28)30-26(18-10-6-4-2)21-13-8-14-22-26/h3-22H2,1-2H3.
What are the key properties of bis(1-pentylcyclohexyl) butanedioate?
bis(1-pentylcyclohexyl) butanedioate has a molecular weight of 422.65 g/mol, XLogP of 7.42, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-pentylcyclohexyl) butanedioate is sourced from PubChem (CID 174843513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).