2-methylpentacos-2-enoic acid;prop-2-enoic acid

C29H54O4 — CID 158192542

IUPAC2-methylpentacos-2-enoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCCCCCCCCCCCC=C(C)C(=O)O
InChIInChI=1S/C26H50O2.C3H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)26(27)28;1-2-3(4)5/h24H,3-23H2,1-2H3,(H,27,28);2H,1H2,(H,4,5)
InChIKeyFZYCICKTYZIRRW-UHFFFAOYSA-N
MW466.75 g/mol
LogP9.49
Rot. Bonds23

About 2-methylpentacos-2-enoic acid;prop-2-enoic acid

2-methylpentacos-2-enoic acid;prop-2-enoic acid (PubChem CID 158192542) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 2-methylpentacos-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name2-methylpentacos-2-enoic acid;prop-2-enoic acid
PubChem CID158192542
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name2-methylpentacos-2-enoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCCCCCCCCCCCCCCCCCCC=C(C)C(=O)O
InChIInChI=1S/C26H50O2.C3H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)26(27)28;1-2-3(4)5/h24H,3-23H2,1-2H3,(H,27,28);2H,1H2,(H,4,5)
InChIKeyFZYCICKTYZIRRW-UHFFFAOYSA-N
XLogP9.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2-methylhenicosa-2,12-dienoic acid
CID 73411111
buta-1,3-diene;(E)-2-methylhept-2-enoic acid
CID 87527009
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
CID 88938967
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
heptadecane;prop-2-enoic acid
CID 158681422

Frequently Asked Questions

What is the IUPAC name of 2-methylpentacos-2-enoic acid;prop-2-enoic acid?
The IUPAC name of 2-methylpentacos-2-enoic acid;prop-2-enoic acid (CID 158192542) is 2-methylpentacos-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for 2-methylpentacos-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for 2-methylpentacos-2-enoic acid;prop-2-enoic acid is C=CC(=O)O.CCCCCCCCCCCCCCCCCCCCCCC=C(C)C(=O)O.
What is the InChIKey of 2-methylpentacos-2-enoic acid;prop-2-enoic acid?
The InChIKey is FZYCICKTYZIRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2.C3H4O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)26(27)28;1-2-3(4)5/h24H,3-23H2,1-2H3,(H,27,28);2H,1H2,(H,4,5).
What are the key properties of 2-methylpentacos-2-enoic acid;prop-2-enoic acid?
2-methylpentacos-2-enoic acid;prop-2-enoic acid has a molecular weight of 466.75 g/mol, XLogP of 9.49, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentacos-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 158192542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).