bis(6-methylheptyl) 4-ethyltridecanedioate

C31H60O4 — CID 87116324

IUPACbis(6-methylheptyl) 4-ethyltridecanedioate
SMILESCCC(CCCCCCCCC(=O)OCCCCCC(C)C)CCC(=O)OCCCCCC(C)C
InChIInChI=1S/C31H60O4/c1-6-29(23-24-31(33)35-26-18-12-14-20-28(4)5)21-15-9-7-8-10-16-22-30(32)34-25-17-11-13-19-27(2)3/h27-29H,6-26H2,1-5H3
InChIKeyNWPICHIOYJAHOS-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.43
Rot. Bonds25

About bis(6-methylheptyl) 4-ethyltridecanedioate

bis(6-methylheptyl) 4-ethyltridecanedioate (PubChem CID 87116324) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is bis(6-methylheptyl) 4-ethyltridecanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) 4-ethyltridecanedioate
PubChem CID87116324
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Namebis(6-methylheptyl) 4-ethyltridecanedioate
SMILESCCC(CCCCCCCCC(=O)OCCCCCC(C)C)CCC(=O)OCCCCCC(C)C
InChIInChI=1S/C31H60O4/c1-6-29(23-24-31(33)35-26-18-12-14-20-28(4)5)21-15-9-7-8-10-16-22-30(32)34-25-17-11-13-19-27(2)3/h27-29H,6-26H2,1-5H3
InChIKeyNWPICHIOYJAHOS-UHFFFAOYSA-N
XLogP9.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.43
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) 4-ethyltridecanedioate 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(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate
CID 89462623
bis(5-methylhexyl) 3-ethyltridecanedioate
CID 87116784
dioctyl 4-ethyloctadecanedioate
CID 87117289
bis(4-methylpentyl) 3-ethylpentadecanedioate
CID 87116900
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
10-methylundecyl 9-methyldecanoate
CID 139914472

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 4-ethyltridecanedioate?
The IUPAC name of bis(6-methylheptyl) 4-ethyltridecanedioate (CID 87116324) is bis(6-methylheptyl) 4-ethyltridecanedioate.
What is the SMILES notation for bis(6-methylheptyl) 4-ethyltridecanedioate?
The canonical SMILES for bis(6-methylheptyl) 4-ethyltridecanedioate is CCC(CCCCCCCCC(=O)OCCCCCC(C)C)CCC(=O)OCCCCCC(C)C.
What is the InChIKey of bis(6-methylheptyl) 4-ethyltridecanedioate?
The InChIKey is NWPICHIOYJAHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-6-29(23-24-31(33)35-26-18-12-14-20-28(4)5)21-15-9-7-8-10-16-22-30(32)34-25-17-11-13-19-27(2)3/h27-29H,6-26H2,1-5H3.
What are the key properties of bis(6-methylheptyl) 4-ethyltridecanedioate?
bis(6-methylheptyl) 4-ethyltridecanedioate has a molecular weight of 496.82 g/mol, XLogP of 9.43, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 4-ethyltridecanedioate is sourced from PubChem (CID 87116324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).