bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate

C68H132O8 — CID 89462623

IUPACbis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate
SMILESCCC(CCCCCCCCCCCCCCC(=O)OCCCC(C)C)CCC(=O)OCCCC(C)C.CCCCCCCOC(=O)CCCCCCCCCCCCCCC(CC)CCC(=O)OCCCCCCC
InChIInChI=1S/C35H68O4.C33H64O4/c1-4-7-9-21-25-31-38-34(36)28-24-20-18-16-14-12-11-13-15-17-19-23-27-33(6-3)29-30-35(37)39-32-26-22-10-8-5-2;1-6-31(25-26-33(35)37-28-20-22-30(4)5)23-17-15-13-11-9-7-8-10-12-14-16-18-24-32(34)36-27-19-21-29(2)3/h33H,4-32H2,1-3H3;29-31H,6-28H2,1-5H3
InChIKeyHLUOSNZYVWDXIE-UHFFFAOYSA-N
MW1077.80 g/mol
LogP21.49
Rot. Bonds58

About bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate

bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate (PubChem CID 89462623) has the molecular formula C68H132O8 and a molecular weight of 1077.80 g/mol. Its IUPAC name is bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate.

Molecular Properties

Compound Namebis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate
PubChem CID89462623
Molecular FormulaC68H132O8
Molecular Weight1077.80 g/mol
Exact Mass1076.99
IUPAC Namebis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate
SMILESCCC(CCCCCCCCCCCCCCC(=O)OCCCC(C)C)CCC(=O)OCCCC(C)C.CCCCCCCOC(=O)CCCCCCCCCCCCCCC(CC)CCC(=O)OCCCCCCC
InChIInChI=1S/C35H68O4.C33H64O4/c1-4-7-9-21-25-31-38-34(36)28-24-20-18-16-14-12-11-13-15-17-19-23-27-33(6-3)29-30-35(37)39-32-26-22-10-8-5-2;1-6-31(25-26-33(35)37-28-20-22-30(4)5)23-17-15-13-11-9-7-8-10-12-14-16-18-24-32(34)36-27-19-21-29(2)3/h33H,4-32H2,1-3H3;29-31H,6-28H2,1-5H3
InChIKeyHLUOSNZYVWDXIE-UHFFFAOYSA-N
XLogP21.49
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds58
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.80
LogP ≤ 521.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate 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) 4-ethyltridecanedioate
CID 87116324
dioctyl 4-ethyloctadecanedioate
CID 87117289
7-ethylhexadecyl hexanoate
CID 141147025
1-O-decyl 10-O-(4-methylpentyl) decanedioate
CID 91729383
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate?
The IUPAC name of bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate (CID 89462623) is bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate.
What is the SMILES notation for bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate?
The canonical SMILES for bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate is CCC(CCCCCCCCCCCCCCC(=O)OCCCC(C)C)CCC(=O)OCCCC(C)C.CCCCCCCOC(=O)CCCCCCCCCCCCCCC(CC)CCC(=O)OCCCCCCC.
What is the InChIKey of bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate?
The InChIKey is HLUOSNZYVWDXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O4.C33H64O4/c1-4-7-9-21-25-31-38-34(36)28-24-20-18-16-14-12-11-13-15-17-19-23-27-33(6-3)29-30-35(37)39-32-26-22-10-8-5-2;1-6-31(25-26-33(35)37-28-20-22-30(4)5)23-17-15-13-11-9-7-8-10-12-14-16-18-24-32(34)36-27-19-21-29(2)3/h33H,4-32H2,1-3H3;29-31H,6-28H2,1-5H3.
What are the key properties of bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate?
bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate has a molecular weight of 1077.80 g/mol, XLogP of 21.49, 58 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate is sourced from PubChem (CID 89462623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).