3-propan-2-ylhenicos-12-enoic acid

C24H46O2 — CID 54379692

IUPAC3-propan-2-ylhenicos-12-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCC(CC(=O)O)C(C)C
InChIInChI=1S/C24H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22(2)3)21-24(25)26/h11-12,22-23H,4-10,13-21H2,1-3H3,(H,25,26)
InChIKeyPGBXVFMYXAFLLO-UHFFFAOYSA-N
MW366.63 g/mol
LogP8.16
Rot. Bonds19

About 3-propan-2-ylhenicos-12-enoic acid

3-propan-2-ylhenicos-12-enoic acid (PubChem CID 54379692) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is 3-propan-2-ylhenicos-12-enoic acid.

Molecular Properties

Compound Name3-propan-2-ylhenicos-12-enoic acid
PubChem CID54379692
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name3-propan-2-ylhenicos-12-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCC(CC(=O)O)C(C)C
InChIInChI=1S/C24H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22(2)3)21-24(25)26/h11-12,22-23H,4-10,13-21H2,1-3H3,(H,25,26)
InChIKeyPGBXVFMYXAFLLO-UHFFFAOYSA-N
XLogP8.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
(E)-5-propan-2-yltetracos-11-ene
CID 173194520
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904
2-dodec-6-enylbutanedioic acid
CID 174779156
4-methyl-3-tridecyloctadecanoic acid
CID 57002695
(9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid
CID 98118346
3,4-dibutyloctadecanoic acid
CID 91161686
(Z,3S)-3-methyldodec-5-enoic acid
CID 169492038
(Z,3R)-3-hydroxytetradec-7-enoic acid
CID 24881363
(E)-2-propan-2-yloctadec-9-enoic acid
CID 21159543

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylhenicos-12-enoic acid?
The IUPAC name of 3-propan-2-ylhenicos-12-enoic acid (CID 54379692) is 3-propan-2-ylhenicos-12-enoic acid.
What is the SMILES notation for 3-propan-2-ylhenicos-12-enoic acid?
The canonical SMILES for 3-propan-2-ylhenicos-12-enoic acid is CCCCCCCCC=CCCCCCCCCC(CC(=O)O)C(C)C.
What is the InChIKey of 3-propan-2-ylhenicos-12-enoic acid?
The InChIKey is PGBXVFMYXAFLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22(2)3)21-24(25)26/h11-12,22-23H,4-10,13-21H2,1-3H3,(H,25,26).
What are the key properties of 3-propan-2-ylhenicos-12-enoic acid?
3-propan-2-ylhenicos-12-enoic acid has a molecular weight of 366.63 g/mol, XLogP of 8.16, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylhenicos-12-enoic acid is sourced from PubChem (CID 54379692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).