3-hydroxypropyl 2-methyl-3-oxopent-4-enoate

C9H14O4 — CID 56995729

IUPAC3-hydroxypropyl 2-methyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)C(=O)OCCCO
InChIInChI=1S/C9H14O4/c1-3-8(11)7(2)9(12)13-6-4-5-10/h3,7,10H,1,4-6H2,2H3
InChIKeyJFXXAQOIFAZAMO-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.30
Rot. Bonds6

About 3-hydroxypropyl 2-methyl-3-oxopent-4-enoate

3-hydroxypropyl 2-methyl-3-oxopent-4-enoate (PubChem CID 56995729) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-hydroxypropyl 2-methyl-3-oxopent-4-enoate.

Molecular Properties

Compound Name3-hydroxypropyl 2-methyl-3-oxopent-4-enoate
PubChem CID56995729
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-hydroxypropyl 2-methyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)C(=O)OCCCO
InChIInChI=1S/C9H14O4/c1-3-8(11)7(2)9(12)13-6-4-5-10/h3,7,10H,1,4-6H2,2H3
InChIKeyJFXXAQOIFAZAMO-UHFFFAOYSA-N
XLogP0.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxy-2,2-dimethyl-3-oxo-pent-4-enoic acid ethyl ester
CID 23253200
Ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate
CID 138975863
2-Ethoxycarbonylpent-4-enoic acid
CID 242455
Ethyl 2-Methyl-3-oxo-4-pentenoate
CID 10351913
Diethyl 2-prop-2-enoylpropanedioate
CID 22146023
2-(Hydroxymethyl)-3-oxopent-4-enoic acid
CID 23212877
2-Butoxycarbonylpent-4-enoic acid
CID 53880376
2-Propoxycarbonylpent-4-enoic acid
CID 54068722
2-(2-Methylpropoxycarbonyl)pent-4-enoic acid
CID 54316822
2-Hydroxyethyl 2-methyl-3-oxopent-4-enoate
CID 56974286
4-[2-(Hydroxymethyl)-3-oxopent-4-enoxy]-4-oxobutanoic acid
CID 57204788
2-Butan-2-yloxycarbonylpent-4-enoic acid
CID 87435164

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-methyl-3-oxopent-4-enoate?
The IUPAC name of 3-hydroxypropyl 2-methyl-3-oxopent-4-enoate (CID 56995729) is 3-hydroxypropyl 2-methyl-3-oxopent-4-enoate.
What is the SMILES notation for 3-hydroxypropyl 2-methyl-3-oxopent-4-enoate?
The canonical SMILES for 3-hydroxypropyl 2-methyl-3-oxopent-4-enoate is C=CC(=O)C(C)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2-methyl-3-oxopent-4-enoate?
The InChIKey is JFXXAQOIFAZAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-8(11)7(2)9(12)13-6-4-5-10/h3,7,10H,1,4-6H2,2H3.
What are the key properties of 3-hydroxypropyl 2-methyl-3-oxopent-4-enoate?
3-hydroxypropyl 2-methyl-3-oxopent-4-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-methyl-3-oxopent-4-enoate is sourced from PubChem (CID 56995729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).