3-hydroxypropyl 2-formylpent-4-enoate

C9H14O4 — CID 57091353

IUPAC3-hydroxypropyl 2-formylpent-4-enoate
SMILESC=CCC(C=O)C(=O)OCCCO
InChIInChI=1S/C9H14O4/c1-2-4-8(7-11)9(12)13-6-3-5-10/h2,7-8,10H,1,3-6H2
InChIKeyQWNKBPQFRPFQQG-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.30
Rot. Bonds7

About 3-hydroxypropyl 2-formylpent-4-enoate

3-hydroxypropyl 2-formylpent-4-enoate (PubChem CID 57091353) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-hydroxypropyl 2-formylpent-4-enoate.

Molecular Properties

Compound Name3-hydroxypropyl 2-formylpent-4-enoate
PubChem CID57091353
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-hydroxypropyl 2-formylpent-4-enoate
SMILESC=CCC(C=O)C(=O)OCCCO
InChIInChI=1S/C9H14O4/c1-2-4-8(7-11)9(12)13-6-3-5-10/h2,7-8,10H,1,3-6H2
InChIKeyQWNKBPQFRPFQQG-UHFFFAOYSA-N
XLogP0.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
18-hydroxy-2-prop-2-enyloctadecanal
CID 173140058
7-hydroxyhept-1-en-4-yl carbamate
CID 175099859
3-(3-hydroxypropoxy)propyl prop-2-enoate
CID 54397362
3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 59641461
3-hydroxypropyl 2,2-dimethoxyacetate
CID 154099024
(E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate
CID 158764825
nonyl 2-methylpent-4-enoate
CID 91695095
3-hydroxypropyl prop-2-enoate;isocyanic acid
CID 172728608
4-hydroxybutyl acetate;prop-2-enyl acetate
CID 88766466
11-hydroxyundecyl prop-2-enoate
CID 54223498
10-hydroxydecyl prop-2-enoate
CID 14715958

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-formylpent-4-enoate?
The IUPAC name of 3-hydroxypropyl 2-formylpent-4-enoate (CID 57091353) is 3-hydroxypropyl 2-formylpent-4-enoate.
What is the SMILES notation for 3-hydroxypropyl 2-formylpent-4-enoate?
The canonical SMILES for 3-hydroxypropyl 2-formylpent-4-enoate is C=CCC(C=O)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2-formylpent-4-enoate?
The InChIKey is QWNKBPQFRPFQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-4-8(7-11)9(12)13-6-3-5-10/h2,7-8,10H,1,3-6H2.
What are the key properties of 3-hydroxypropyl 2-formylpent-4-enoate?
3-hydroxypropyl 2-formylpent-4-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-formylpent-4-enoate is sourced from PubChem (CID 57091353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).