2-undecyltridecanoic acid;hydrate

C24H50O3 — CID 162315261

IUPAC2-undecyltridecanoic acid;hydrate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)C(=O)O.O
InChIInChI=1S/C24H48O2.H2O/c1-3-5-7-9-11-13-15-17-19-21-23(24(25)26)22-20-18-16-14-12-10-8-6-4-2;/h23H,3-22H2,1-2H3,(H,25,26);1H2
InChIKeyCIHAWUQNCYRTCR-UHFFFAOYSA-N
MW386.66 g/mol
LogP7.70
Rot. Bonds21

About 2-undecyltridecanoic acid;hydrate

2-undecyltridecanoic acid;hydrate (PubChem CID 162315261) has the molecular formula C24H50O3 and a molecular weight of 386.66 g/mol. Its IUPAC name is 2-undecyltridecanoic acid;hydrate.

Molecular Properties

Compound Name2-undecyltridecanoic acid;hydrate
PubChem CID162315261
Molecular FormulaC24H50O3
Molecular Weight386.66 g/mol
Exact Mass386.38
IUPAC Name2-undecyltridecanoic acid;hydrate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)C(=O)O.O
InChIInChI=1S/C24H48O2.H2O/c1-3-5-7-9-11-13-15-17-19-21-23(24(25)26)22-20-18-16-14-12-10-8-6-4-2;/h23H,3-22H2,1-2H3,(H,25,26);1H2
InChIKeyCIHAWUQNCYRTCR-UHFFFAOYSA-N
XLogP7.70
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424
(2S)-2-butyldecanoic acid
CID 98176194

Frequently Asked Questions

What is the IUPAC name of 2-undecyltridecanoic acid;hydrate?
The IUPAC name of 2-undecyltridecanoic acid;hydrate (CID 162315261) is 2-undecyltridecanoic acid;hydrate.
What is the SMILES notation for 2-undecyltridecanoic acid;hydrate?
The canonical SMILES for 2-undecyltridecanoic acid;hydrate is CCCCCCCCCCCC(CCCCCCCCCCC)C(=O)O.O.
What is the InChIKey of 2-undecyltridecanoic acid;hydrate?
The InChIKey is CIHAWUQNCYRTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2.H2O/c1-3-5-7-9-11-13-15-17-19-21-23(24(25)26)22-20-18-16-14-12-10-8-6-4-2;/h23H,3-22H2,1-2H3,(H,25,26);1H2.
What are the key properties of 2-undecyltridecanoic acid;hydrate?
2-undecyltridecanoic acid;hydrate has a molecular weight of 386.66 g/mol, XLogP of 7.70, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecyltridecanoic acid;hydrate is sourced from PubChem (CID 162315261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).