bis(7-methyloctyl) 2-undecylpropanedioate

C32H62O4 — CID 87652983

IUPACbis(7-methyloctyl) 2-undecylpropanedioate
SMILESCCCCCCCCCCCC(C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C
InChIInChI=1S/C32H62O4/c1-6-7-8-9-10-11-12-13-20-25-30(31(33)35-26-21-16-14-18-23-28(2)3)32(34)36-27-22-17-15-19-24-29(4)5/h28-30H,6-27H2,1-5H3
InChIKeyCTZIEWBONYEKAM-UHFFFAOYSA-N
MW510.84 g/mol
LogP9.82
Rot. Bonds26

About bis(7-methyloctyl) 2-undecylpropanedioate

bis(7-methyloctyl) 2-undecylpropanedioate (PubChem CID 87652983) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is bis(7-methyloctyl) 2-undecylpropanedioate.

Molecular Properties

Compound Namebis(7-methyloctyl) 2-undecylpropanedioate
PubChem CID87652983
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Namebis(7-methyloctyl) 2-undecylpropanedioate
SMILESCCCCCCCCCCCC(C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C
InChIInChI=1S/C32H62O4/c1-6-7-8-9-10-11-12-13-20-25-30(31(33)35-26-21-16-14-18-23-28(2)3)32(34)36-27-22-17-15-19-24-29(4)5/h28-30H,6-27H2,1-5H3
InChIKeyCTZIEWBONYEKAM-UHFFFAOYSA-N
XLogP9.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814
5-methylhexyl 2-methylheptanoate
CID 18757740
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
tetradecyl 9-methyldecanoate
CID 139914511
tridecyl 8-methylnonanoate
CID 139914405
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487

Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctyl) 2-undecylpropanedioate?
The IUPAC name of bis(7-methyloctyl) 2-undecylpropanedioate (CID 87652983) is bis(7-methyloctyl) 2-undecylpropanedioate.
What is the SMILES notation for bis(7-methyloctyl) 2-undecylpropanedioate?
The canonical SMILES for bis(7-methyloctyl) 2-undecylpropanedioate is CCCCCCCCCCCC(C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C.
What is the InChIKey of bis(7-methyloctyl) 2-undecylpropanedioate?
The InChIKey is CTZIEWBONYEKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-6-7-8-9-10-11-12-13-20-25-30(31(33)35-26-21-16-14-18-23-28(2)3)32(34)36-27-22-17-15-19-24-29(4)5/h28-30H,6-27H2,1-5H3.
What are the key properties of bis(7-methyloctyl) 2-undecylpropanedioate?
bis(7-methyloctyl) 2-undecylpropanedioate has a molecular weight of 510.84 g/mol, XLogP of 9.82, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyloctyl) 2-undecylpropanedioate is sourced from PubChem (CID 87652983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).