2-undecylhexadecanoic acid

C27H54O2 — CID 139670823

IUPAC2-undecylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H54O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-26(27(28)29)24-22-20-18-16-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,28,29)
InChIKeyHVCHKUPDEWBFAM-UHFFFAOYSA-N
MW410.73 g/mol
LogP9.70
Rot. Bonds24

About 2-undecylhexadecanoic acid

2-undecylhexadecanoic acid (PubChem CID 139670823) has the molecular formula C27H54O2 and a molecular weight of 410.73 g/mol. Its IUPAC name is 2-undecylhexadecanoic acid.

Molecular Properties

Compound Name2-undecylhexadecanoic acid
PubChem CID139670823
Molecular FormulaC27H54O2
Molecular Weight410.73 g/mol
Exact Mass410.41
IUPAC Name2-undecylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H54O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-26(27(28)29)24-22-20-18-16-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,28,29)
InChIKeyHVCHKUPDEWBFAM-UHFFFAOYSA-N
XLogP9.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.70
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-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
2-undecyltridecanoic acid;hydrate
CID 162315261
(2S)-2-butyldecanoic acid
CID 98176194

Frequently Asked Questions

What is the IUPAC name of 2-undecylhexadecanoic acid?
The IUPAC name of 2-undecylhexadecanoic acid (CID 139670823) is 2-undecylhexadecanoic acid.
What is the SMILES notation for 2-undecylhexadecanoic acid?
The canonical SMILES for 2-undecylhexadecanoic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-undecylhexadecanoic acid?
The InChIKey is HVCHKUPDEWBFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-26(27(28)29)24-22-20-18-16-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,28,29).
What are the key properties of 2-undecylhexadecanoic acid?
2-undecylhexadecanoic acid has a molecular weight of 410.73 g/mol, XLogP of 9.70, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecylhexadecanoic acid is sourced from PubChem (CID 139670823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).