13-formyl-2-methylhenicos-2-enoic acid

C23H42O3 — CID 123997925

IUPAC13-formyl-2-methylhenicos-2-enoic acid
SMILESCCCCCCCCC(C=O)CCCCCCCCCC=C(C)C(=O)O
InChIInChI=1S/C23H42O3/c1-3-4-5-6-12-15-18-22(20-24)19-16-13-10-8-7-9-11-14-17-21(2)23(25)26/h17,20,22H,3-16,18-19H2,1-2H3,(H,25,26)
InChIKeyKNDLMLJEUIPVRA-UHFFFAOYSA-N
MW366.59 g/mol
LogP7.09
Rot. Bonds19

About 13-formyl-2-methylhenicos-2-enoic acid

13-formyl-2-methylhenicos-2-enoic acid (PubChem CID 123997925) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is 13-formyl-2-methylhenicos-2-enoic acid.

Molecular Properties

Compound Name13-formyl-2-methylhenicos-2-enoic acid
PubChem CID123997925
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Name13-formyl-2-methylhenicos-2-enoic acid
SMILESCCCCCCCCC(C=O)CCCCCCCCCC=C(C)C(=O)O
InChIInChI=1S/C23H42O3/c1-3-4-5-6-12-15-18-22(20-24)19-16-13-10-8-7-9-11-14-17-21(2)23(25)26/h17,20,22H,3-16,18-19H2,1-2H3,(H,25,26)
InChIKeyKNDLMLJEUIPVRA-UHFFFAOYSA-N
XLogP7.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2,8-dimethylhexadec-2-enoic acid
CID 90737317
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2-methylhenicosa-2,12-dienoic acid
CID 73411111
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
2-undecylpentadecanedial
CID 91207185
2,5-dimethylheptadec-2-enoic acid
CID 54050790

Frequently Asked Questions

What is the IUPAC name of 13-formyl-2-methylhenicos-2-enoic acid?
The IUPAC name of 13-formyl-2-methylhenicos-2-enoic acid (CID 123997925) is 13-formyl-2-methylhenicos-2-enoic acid.
What is the SMILES notation for 13-formyl-2-methylhenicos-2-enoic acid?
The canonical SMILES for 13-formyl-2-methylhenicos-2-enoic acid is CCCCCCCCC(C=O)CCCCCCCCCC=C(C)C(=O)O.
What is the InChIKey of 13-formyl-2-methylhenicos-2-enoic acid?
The InChIKey is KNDLMLJEUIPVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3/c1-3-4-5-6-12-15-18-22(20-24)19-16-13-10-8-7-9-11-14-17-21(2)23(25)26/h17,20,22H,3-16,18-19H2,1-2H3,(H,25,26).
What are the key properties of 13-formyl-2-methylhenicos-2-enoic acid?
13-formyl-2-methylhenicos-2-enoic acid has a molecular weight of 366.59 g/mol, XLogP of 7.09, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-formyl-2-methylhenicos-2-enoic acid is sourced from PubChem (CID 123997925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).