3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid

C9H12O5 — CID 87784582

IUPAC3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid
SMILESC=CC(O)C(=C)C(=O)OCCC(=O)O
InChIInChI=1S/C9H12O5/c1-3-7(10)6(2)9(13)14-5-4-8(11)12/h3,7,10H,1-2,4-5H2,(H,11,12)
InChIKeyKDXHKLRSLKWEPJ-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.11
Rot. Bonds6

About 3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid

3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid (PubChem CID 87784582) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid
PubChem CID87784582
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid
SMILESC=CC(O)C(=C)C(=O)OCCC(=O)O
InChIInChI=1S/C9H12O5/c1-3-7(10)6(2)9(13)14-5-4-8(11)12/h3,7,10H,1-2,4-5H2,(H,11,12)
InChIKeyKDXHKLRSLKWEPJ-UHFFFAOYSA-N
XLogP0.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006
2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate
CID 157483884
3-(2-diazo-3-hydroxybutanoyl)oxypropanoic acid
CID 57038468
3-(3-hydroxybutanoyloxy)propanoic acid
CID 57258254
3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid
CID 88518767
(3S)-3-hydroxypent-4-enoic acid
CID 12740485
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
3-hydroxybutyl 3-methyl-2-methylidenebutanoate
CID 88815777
3-methylbutyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 163031140
3-(2-prop-2-enoxyethoxy)propanoic acid
CID 59615985
bis[3-(difluoromethyl)but-3-enyl] oxalate
CID 155640800

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid?
The IUPAC name of 3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid (CID 87784582) is 3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid.
What is the SMILES notation for 3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid?
The canonical SMILES for 3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid is C=CC(O)C(=C)C(=O)OCCC(=O)O.
What is the InChIKey of 3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid?
The InChIKey is KDXHKLRSLKWEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-7(10)6(2)9(13)14-5-4-8(11)12/h3,7,10H,1-2,4-5H2,(H,11,12).
What are the key properties of 3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid?
3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylidenepent-4-enoyl)oxypropanoic acid is sourced from PubChem (CID 87784582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).