bis(6-methylheptyl) 2-cyclopentylbutanedioate

C25H46O4 — CID 174958515

IUPACbis(6-methylheptyl) 2-cyclopentylbutanedioate
SMILESCC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)C1CCCC1
InChIInChI=1S/C25H46O4/c1-20(2)13-7-5-11-17-28-24(26)19-23(22-15-9-10-16-22)25(27)29-18-12-6-8-14-21(3)4/h20-23H,5-19H2,1-4H3
InChIKeyCIDCSLJGNFPABH-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.70
Rot. Bonds16

About bis(6-methylheptyl) 2-cyclopentylbutanedioate

bis(6-methylheptyl) 2-cyclopentylbutanedioate (PubChem CID 174958515) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is bis(6-methylheptyl) 2-cyclopentylbutanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) 2-cyclopentylbutanedioate
PubChem CID174958515
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Namebis(6-methylheptyl) 2-cyclopentylbutanedioate
SMILESCC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)C1CCCC1
InChIInChI=1S/C25H46O4/c1-20(2)13-7-5-11-17-28-24(26)19-23(22-15-9-10-16-22)25(27)29-18-12-6-8-14-21(3)4/h20-23H,5-19H2,1-4H3
InChIKeyCIDCSLJGNFPABH-UHFFFAOYSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(6-methylheptyl) 2-cyclopentylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(6-methylheptyl) 2-cyclohexylbutanedioate
CID 174469557
1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate
CID 174749012
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate
CID 141183433
6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
CID 140963269
bis(6-methylheptyl) propanedioate
CID 141192474
[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate
CID 140520789
14-methylpentadecyl 9-methyldecanoate
CID 139914480
6-methylheptyl 2-hydroxyacetate
CID 139509874

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 2-cyclopentylbutanedioate?
The IUPAC name of bis(6-methylheptyl) 2-cyclopentylbutanedioate (CID 174958515) is bis(6-methylheptyl) 2-cyclopentylbutanedioate.
What is the SMILES notation for bis(6-methylheptyl) 2-cyclopentylbutanedioate?
The canonical SMILES for bis(6-methylheptyl) 2-cyclopentylbutanedioate is CC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)C1CCCC1.
What is the InChIKey of bis(6-methylheptyl) 2-cyclopentylbutanedioate?
The InChIKey is CIDCSLJGNFPABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-20(2)13-7-5-11-17-28-24(26)19-23(22-15-9-10-16-22)25(27)29-18-12-6-8-14-21(3)4/h20-23H,5-19H2,1-4H3.
What are the key properties of bis(6-methylheptyl) 2-cyclopentylbutanedioate?
bis(6-methylheptyl) 2-cyclopentylbutanedioate has a molecular weight of 410.64 g/mol, XLogP of 6.70, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 2-cyclopentylbutanedioate is sourced from PubChem (CID 174958515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).