bis(10-methylundecyl) octanedioate

C32H62O4 — CID 121388088

IUPACbis(10-methylundecyl) octanedioate
SMILESCC(C)CCCCCCCCCOC(=O)CCCCCCC(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C32H62O4/c1-29(2)23-17-11-7-5-9-15-21-27-35-31(33)25-19-13-14-20-26-32(34)36-28-22-16-10-6-8-12-18-24-30(3)4/h29-30H,5-28H2,1-4H3
InChIKeyDOIHMNRWAYSHHY-UHFFFAOYSA-N
MW510.84 g/mol
LogP9.97
Rot. Bonds27

About bis(10-methylundecyl) octanedioate

bis(10-methylundecyl) octanedioate (PubChem CID 121388088) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is bis(10-methylundecyl) octanedioate.

Molecular Properties

Compound Namebis(10-methylundecyl) octanedioate
PubChem CID121388088
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Namebis(10-methylundecyl) octanedioate
SMILESCC(C)CCCCCCCCCOC(=O)CCCCCCC(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C32H62O4/c1-29(2)23-17-11-7-5-9-15-21-27-35-31(33)25-19-13-14-20-26-32(34)36-28-22-16-10-6-8-12-18-24-30(3)4/h29-30H,5-28H2,1-4H3
InChIKeyDOIHMNRWAYSHHY-UHFFFAOYSA-N
XLogP9.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 59.97
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

10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439

Frequently Asked Questions

What is the IUPAC name of bis(10-methylundecyl) octanedioate?
The IUPAC name of bis(10-methylundecyl) octanedioate (CID 121388088) is bis(10-methylundecyl) octanedioate.
What is the SMILES notation for bis(10-methylundecyl) octanedioate?
The canonical SMILES for bis(10-methylundecyl) octanedioate is CC(C)CCCCCCCCCOC(=O)CCCCCCC(=O)OCCCCCCCCCC(C)C.
What is the InChIKey of bis(10-methylundecyl) octanedioate?
The InChIKey is DOIHMNRWAYSHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-29(2)23-17-11-7-5-9-15-21-27-35-31(33)25-19-13-14-20-26-32(34)36-28-22-16-10-6-8-12-18-24-30(3)4/h29-30H,5-28H2,1-4H3.
What are the key properties of bis(10-methylundecyl) octanedioate?
bis(10-methylundecyl) octanedioate has a molecular weight of 510.84 g/mol, XLogP of 9.97, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10-methylundecyl) octanedioate is sourced from PubChem (CID 121388088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).