bis(10-methylundecyl) 2-ethylhexanedioate

C32H62O4 — CID 141285413

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

About bis(10-methylundecyl) 2-ethylhexanedioate

bis(10-methylundecyl) 2-ethylhexanedioate (PubChem CID 141285413) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is bis(10-methylundecyl) 2-ethylhexanedioate.

Molecular Properties

Compound Namebis(10-methylundecyl) 2-ethylhexanedioate
PubChem CID141285413
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Namebis(10-methylundecyl) 2-ethylhexanedioate
SMILESCCC(CCCC(=O)OCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C32H62O4/c1-6-30(32(34)36-27-20-16-12-8-10-14-18-23-29(4)5)24-21-25-31(33)35-26-19-15-11-7-9-13-17-22-28(2)3/h28-30H,6-27H2,1-5H3
InChIKeyDIKGUEGKAUKOEQ-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'}

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Related Compounds

bis(5-methylhexyl) 2-ethylheptadecanedioate
CID 87117297
bis(4-methylpentyl) 2-ethylnonadecanedioate
CID 87117275
bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate
CID 89462973
dioctyl 2-ethylpentadecanedioate
CID 87116486
dibutyl 2-ethylnonadecanedioate
CID 87116783
9-methyldecyl 13-methyltetradecanoate
CID 139914399
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105

Frequently Asked Questions

What is the IUPAC name of bis(10-methylundecyl) 2-ethylhexanedioate?
The IUPAC name of bis(10-methylundecyl) 2-ethylhexanedioate (CID 141285413) is bis(10-methylundecyl) 2-ethylhexanedioate.
What is the SMILES notation for bis(10-methylundecyl) 2-ethylhexanedioate?
The canonical SMILES for bis(10-methylundecyl) 2-ethylhexanedioate is CCC(CCCC(=O)OCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCC(C)C.
What is the InChIKey of bis(10-methylundecyl) 2-ethylhexanedioate?
The InChIKey is DIKGUEGKAUKOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-6-30(32(34)36-27-20-16-12-8-10-14-18-23-29(4)5)24-21-25-31(33)35-26-19-15-11-7-9-13-17-22-28(2)3/h28-30H,6-27H2,1-5H3.
What are the key properties of bis(10-methylundecyl) 2-ethylhexanedioate?
bis(10-methylundecyl) 2-ethylhexanedioate 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(10-methylundecyl) 2-ethylhexanedioate is sourced from PubChem (CID 141285413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).