2-methylidenehexa-3,5-dienoic acid;hydrate

C7H10O3 — CID 87513549

IUPAC2-methylidenehexa-3,5-dienoic acid;hydrate
SMILESC=CC=CC(=C)C(=O)O.O
InChIInChI=1S/C7H8O2.H2O/c1-3-4-5-6(2)7(8)9;/h3-5H,1-2H2,(H,8,9);1H2
InChIKeyXLZUICFBERHKTM-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.54
Rot. Bonds3

About 2-methylidenehexa-3,5-dienoic acid;hydrate

2-methylidenehexa-3,5-dienoic acid;hydrate (PubChem CID 87513549) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 2-methylidenehexa-3,5-dienoic acid;hydrate.

Molecular Properties

Compound Name2-methylidenehexa-3,5-dienoic acid;hydrate
PubChem CID87513549
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name2-methylidenehexa-3,5-dienoic acid;hydrate
SMILESC=CC=CC(=C)C(=O)O.O
InChIInChI=1S/C7H8O2.H2O/c1-3-4-5-6(2)7(8)9;/h3-5H,1-2H2,(H,8,9);1H2
InChIKeyXLZUICFBERHKTM-UHFFFAOYSA-N
XLogP0.54
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of 2-methylidenehexa-3,5-dienoic acid;hydrate?
The IUPAC name of 2-methylidenehexa-3,5-dienoic acid;hydrate (CID 87513549) is 2-methylidenehexa-3,5-dienoic acid;hydrate.
What is the SMILES notation for 2-methylidenehexa-3,5-dienoic acid;hydrate?
The canonical SMILES for 2-methylidenehexa-3,5-dienoic acid;hydrate is C=CC=CC(=C)C(=O)O.O.
What is the InChIKey of 2-methylidenehexa-3,5-dienoic acid;hydrate?
The InChIKey is XLZUICFBERHKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.H2O/c1-3-4-5-6(2)7(8)9;/h3-5H,1-2H2,(H,8,9);1H2.
What are the key properties of 2-methylidenehexa-3,5-dienoic acid;hydrate?
2-methylidenehexa-3,5-dienoic acid;hydrate has a molecular weight of 142.15 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenehexa-3,5-dienoic acid;hydrate is sourced from PubChem (CID 87513549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).