2-methylidenepent-3-enoic acid

C6H8O2 — CID 57150984

IUPAC2-methylidenepent-3-enoic acid
SMILESC=C(C=CC)C(=O)O
InChIInChI=1S/C6H8O2/c1-3-4-5(2)6(7)8/h3-4H,2H2,1H3,(H,7,8)
InChIKeyALLFLSZNSYXGNQ-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.20
Rot. Bonds2

About 2-methylidenepent-3-enoic acid

2-methylidenepent-3-enoic acid (PubChem CID 57150984) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-methylidenepent-3-enoic acid.

Molecular Properties

Compound Name2-methylidenepent-3-enoic acid
PubChem CID57150984
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-methylidenepent-3-enoic acid
SMILESC=C(C=CC)C(=O)O
InChIInChI=1S/C6H8O2/c1-3-4-5(2)6(7)8/h3-4H,2H2,1H3,(H,7,8)
InChIKeyALLFLSZNSYXGNQ-UHFFFAOYSA-N
XLogP1.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Crocetin
CID 5281232
2-Methyl-2-pentenoic acid
CID 5365909
2-Methyl-2-pentenoic acid, (2Z)-
CID 6436344
2-Methylpent-2-en-1-oic acid
CID 18458
(2E)-2-Methyl-2-pentenedioic acid
CID 6368126
Thujic acid
CID 72620
3-Carboxymuconic acid, cis-
CID 5280404
(Z)-2-methylpent-2-enedioic acid
CID 5787763
(all-E)-Crocetin
CID 124350893
(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
CID 14178880
Litseacubebic Acid
CID 76312534
4-Methylhexa-2,4-dienoic acid
CID 11126261

Frequently Asked Questions

What is the IUPAC name of 2-methylidenepent-3-enoic acid?
The IUPAC name of 2-methylidenepent-3-enoic acid (CID 57150984) is 2-methylidenepent-3-enoic acid.
What is the SMILES notation for 2-methylidenepent-3-enoic acid?
The canonical SMILES for 2-methylidenepent-3-enoic acid is C=C(C=CC)C(=O)O.
What is the InChIKey of 2-methylidenepent-3-enoic acid?
The InChIKey is ALLFLSZNSYXGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-4-5(2)6(7)8/h3-4H,2H2,1H3,(H,7,8).
What are the key properties of 2-methylidenepent-3-enoic acid?
2-methylidenepent-3-enoic acid has a molecular weight of 112.13 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepent-3-enoic acid is sourced from PubChem (CID 57150984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).