2-methylidenebutanoic acid;phenol;hydrate

C11H16O4 — CID 158804771

IUPAC2-methylidenebutanoic acid;phenol;hydrate
SMILESC=C(CC)C(=O)O.O.Oc1ccccc1
InChIInChI=1S/C6H6O.C5H8O2.H2O/c7-6-4-2-1-3-5-6;1-3-4(2)5(6)7;/h1-5,7H;2-3H2,1H3,(H,6,7);1H2
InChIKeyDRYUDQHUZPIQJP-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.60
Rot. Bonds2

About 2-methylidenebutanoic acid;phenol;hydrate

2-methylidenebutanoic acid;phenol;hydrate (PubChem CID 158804771) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-methylidenebutanoic acid;phenol;hydrate.

Molecular Properties

Compound Name2-methylidenebutanoic acid;phenol;hydrate
PubChem CID158804771
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name2-methylidenebutanoic acid;phenol;hydrate
SMILESC=C(CC)C(=O)O.O.Oc1ccccc1
InChIInChI=1S/C6H6O.C5H8O2.H2O/c7-6-4-2-1-3-5-6;1-3-4(2)5(6)7;/h1-5,7H;2-3H2,1H3,(H,6,7);1H2
InChIKeyDRYUDQHUZPIQJP-UHFFFAOYSA-N
XLogP1.60
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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lithium;hydride;2-methylidenebutanoic acid
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CID 11788458
boric acid;2-methylprop-2-enoic acid;phenol
CID 175548516
(2H)chlorane;2-methylidenebutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoic acid;phenol;hydrate?
The IUPAC name of 2-methylidenebutanoic acid;phenol;hydrate (CID 158804771) is 2-methylidenebutanoic acid;phenol;hydrate.
What is the SMILES notation for 2-methylidenebutanoic acid;phenol;hydrate?
The canonical SMILES for 2-methylidenebutanoic acid;phenol;hydrate is C=C(CC)C(=O)O.O.Oc1ccccc1.
What is the InChIKey of 2-methylidenebutanoic acid;phenol;hydrate?
The InChIKey is DRYUDQHUZPIQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.C5H8O2.H2O/c7-6-4-2-1-3-5-6;1-3-4(2)5(6)7;/h1-5,7H;2-3H2,1H3,(H,6,7);1H2.
What are the key properties of 2-methylidenebutanoic acid;phenol;hydrate?
2-methylidenebutanoic acid;phenol;hydrate has a molecular weight of 212.25 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoic acid;phenol;hydrate is sourced from PubChem (CID 158804771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).