hydroxymethyl 3-(hydroxymethyl)pent-4-enoate

C7H12O4 — CID 175239677

IUPAChydroxymethyl 3-(hydroxymethyl)pent-4-enoate
SMILESC=CC(CO)CC(=O)OCO
InChIInChI=1S/C7H12O4/c1-2-6(4-8)3-7(10)11-5-9/h2,6,8-9H,1,3-5H2
InChIKeyRLFOROUQGFRSOY-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.34
Rot. Bonds5

About hydroxymethyl 3-(hydroxymethyl)pent-4-enoate

hydroxymethyl 3-(hydroxymethyl)pent-4-enoate (PubChem CID 175239677) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is hydroxymethyl 3-(hydroxymethyl)pent-4-enoate.

Molecular Properties

Compound Namehydroxymethyl 3-(hydroxymethyl)pent-4-enoate
PubChem CID175239677
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namehydroxymethyl 3-(hydroxymethyl)pent-4-enoate
SMILESC=CC(CO)CC(=O)OCO
InChIInChI=1S/C7H12O4/c1-2-6(4-8)3-7(10)11-5-9/h2,6,8-9H,1,3-5H2
InChIKeyRLFOROUQGFRSOY-UHFFFAOYSA-N
XLogP-0.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(hydroxymethyl)pent-4-enoic acid
CID 55303108
hydroxymethyl 3,4-dihydroxybutanoate
CID 174572544
ethyl (E)-3-ethenylhept-5-enoate
CID 121217082
carbonic acid;2-ethylbut-3-en-1-ol
CID 159522260
hydroxymethyl pent-4-enoate
CID 175918381
hydroxymethyl prop-2-enoate;hydrate
CID 88522890
2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate
CID 59047487
tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate
CID 46934895
1-aminoprop-2-enyl 2-hydroxyacetate
CID 87104397
2-ethenyl-4-methylpentan-1-ol
CID 14272515
(2S)-2-ethenyl-4-methylpentan-1-ol
CID 134955687
bis(hydroxymethyl) pentanedioate
CID 56975769

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 3-(hydroxymethyl)pent-4-enoate?
The IUPAC name of hydroxymethyl 3-(hydroxymethyl)pent-4-enoate (CID 175239677) is hydroxymethyl 3-(hydroxymethyl)pent-4-enoate.
What is the SMILES notation for hydroxymethyl 3-(hydroxymethyl)pent-4-enoate?
The canonical SMILES for hydroxymethyl 3-(hydroxymethyl)pent-4-enoate is C=CC(CO)CC(=O)OCO.
What is the InChIKey of hydroxymethyl 3-(hydroxymethyl)pent-4-enoate?
The InChIKey is RLFOROUQGFRSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-2-6(4-8)3-7(10)11-5-9/h2,6,8-9H,1,3-5H2.
What are the key properties of hydroxymethyl 3-(hydroxymethyl)pent-4-enoate?
hydroxymethyl 3-(hydroxymethyl)pent-4-enoate has a molecular weight of 160.17 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 3-(hydroxymethyl)pent-4-enoate is sourced from PubChem (CID 175239677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).