2,2-di(pentadecyl)butanedioic acid

C34H66O4 — CID 88541002

IUPAC2,2-di(pentadecyl)butanedioic acid
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)(CC(=O)O)C(=O)O
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(33(37)38,31-32(35)36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyQHLTXWNTNJCXFF-UHFFFAOYSA-N
MW538.90 g/mol
LogP11.49
Rot. Bonds31

About 2,2-di(pentadecyl)butanedioic acid

2,2-di(pentadecyl)butanedioic acid (PubChem CID 88541002) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 2,2-di(pentadecyl)butanedioic acid.

Molecular Properties

Compound Name2,2-di(pentadecyl)butanedioic acid
PubChem CID88541002
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name2,2-di(pentadecyl)butanedioic acid
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)(CC(=O)O)C(=O)O
InChIInChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(33(37)38,31-32(35)36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyQHLTXWNTNJCXFF-UHFFFAOYSA-N
XLogP11.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dioctylbutanedioic acid;sulfane
CID 174869695
2,2-dioctylbutanedioic acid;sulfuric acid
CID 88714241
2,2-dibutylbutanedioic acid
CID 22052925
2,2-diethylnonadecanoic acid
CID 139750929
2,2-diethyltridecanoic acid
CID 138578067
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-hexyl-2-propylnonanoic acid
CID 25095857
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211

Frequently Asked Questions

What is the IUPAC name of 2,2-di(pentadecyl)butanedioic acid?
The IUPAC name of 2,2-di(pentadecyl)butanedioic acid (CID 88541002) is 2,2-di(pentadecyl)butanedioic acid.
What is the SMILES notation for 2,2-di(pentadecyl)butanedioic acid?
The canonical SMILES for 2,2-di(pentadecyl)butanedioic acid is CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)(CC(=O)O)C(=O)O.
What is the InChIKey of 2,2-di(pentadecyl)butanedioic acid?
The InChIKey is QHLTXWNTNJCXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(33(37)38,31-32(35)36)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 2,2-di(pentadecyl)butanedioic acid?
2,2-di(pentadecyl)butanedioic acid has a molecular weight of 538.90 g/mol, XLogP of 11.49, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(pentadecyl)butanedioic acid is sourced from PubChem (CID 88541002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).