4-methylhexadecanedioic acid;dihydrochloride

C17H34Cl2O4 — CID 89463142

IUPAC4-methylhexadecanedioic acid;dihydrochloride
SMILESCC(CCCCCCCCCCCC(=O)O)CCC(=O)O.Cl.Cl
InChIInChI=1S/C17H32O4.2ClH/c1-15(13-14-17(20)21)11-9-7-5-3-2-4-6-8-10-12-16(18)19;;/h15H,2-14H2,1H3,(H,18,19)(H,20,21);2*1H
InChIKeyWDYCUGKEIQMTSY-UHFFFAOYSA-N
MW373.36 g/mol
LogP5.71
Rot. Bonds15

About 4-methylhexadecanedioic acid;dihydrochloride

4-methylhexadecanedioic acid;dihydrochloride (PubChem CID 89463142) has the molecular formula C17H34Cl2O4 and a molecular weight of 373.36 g/mol. Its IUPAC name is 4-methylhexadecanedioic acid;dihydrochloride.

Molecular Properties

Compound Name4-methylhexadecanedioic acid;dihydrochloride
PubChem CID89463142
Molecular FormulaC17H34Cl2O4
Molecular Weight373.36 g/mol
Exact Mass372.18
IUPAC Name4-methylhexadecanedioic acid;dihydrochloride
SMILESCC(CCCCCCCCCCCC(=O)O)CCC(=O)O.Cl.Cl
InChIInChI=1S/C17H32O4.2ClH/c1-15(13-14-17(20)21)11-9-7-5-3-2-4-6-8-10-12-16(18)19;;/h15H,2-14H2,1H3,(H,18,19)(H,20,21);2*1H
InChIKeyWDYCUGKEIQMTSY-UHFFFAOYSA-N
XLogP5.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.36
LogP ≤ 55.71
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

19-methylheptatriacontanedioic acid
CID 141009772
12,17-dimethyloctadecanoic acid
CID 123475021
4-methyloctanoic acid;nonanoic acid
CID 161166549
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
8,12-dimethyltridecanoic acid
CID 101005175
(11S)-11-methylhexadecanoic acid
CID 162980930
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(6S)-6-methyltetradecanoic acid
CID 95858653
11,15-dimethylhexadecanoic acid
CID 5282701

Frequently Asked Questions

What is the IUPAC name of 4-methylhexadecanedioic acid;dihydrochloride?
The IUPAC name of 4-methylhexadecanedioic acid;dihydrochloride (CID 89463142) is 4-methylhexadecanedioic acid;dihydrochloride.
What is the SMILES notation for 4-methylhexadecanedioic acid;dihydrochloride?
The canonical SMILES for 4-methylhexadecanedioic acid;dihydrochloride is CC(CCCCCCCCCCCC(=O)O)CCC(=O)O.Cl.Cl.
What is the InChIKey of 4-methylhexadecanedioic acid;dihydrochloride?
The InChIKey is WDYCUGKEIQMTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4.2ClH/c1-15(13-14-17(20)21)11-9-7-5-3-2-4-6-8-10-12-16(18)19;;/h15H,2-14H2,1H3,(H,18,19)(H,20,21);2*1H.
What are the key properties of 4-methylhexadecanedioic acid;dihydrochloride?
4-methylhexadecanedioic acid;dihydrochloride has a molecular weight of 373.36 g/mol, XLogP of 5.71, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexadecanedioic acid;dihydrochloride is sourced from PubChem (CID 89463142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).