1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol

C10H18O4 — CID 88525550

IUPAC1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol
SMILESC=CC(=O)OC(O)CCC.C=CCO
InChIInChI=1S/C7H12O3.C3H6O/c1-3-5-7(9)10-6(8)4-2;1-2-3-4/h4,7,9H,2-3,5H2,1H3;2,4H,1,3H2
InChIKeyZJDVFVLTLGRGHV-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.00
Rot. Bonds5

About 1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol

1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol (PubChem CID 88525550) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol.

Molecular Properties

Compound Name1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol
PubChem CID88525550
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol
SMILESC=CC(=O)OC(O)CCC.C=CCO
InChIInChI=1S/C7H12O3.C3H6O/c1-3-5-7(9)10-6(8)4-2;1-2-3-4/h4,7,9H,2-3,5H2,1H3;2,4H,1,3H2
InChIKeyZJDVFVLTLGRGHV-UHFFFAOYSA-N
XLogP1.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.00
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxyoctyl prop-2-enoate
CID 22340227
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
1-fluoropentan-2-yl prop-2-enoate
CID 174661468
ethoxyethane;1-hydroxypropyl prop-2-enoate
CID 174930262
3-ethylheptan-4-yl prop-2-enoate
CID 123986793
1-prop-2-enoxypentan-2-yl prop-2-enoate
CID 171774459
1-hydroxybutyl 3-oxobutanoate;prop-2-enoic acid
CID 158860628
1-bromobutyl prop-2-enoate;N,N-dimethylmethanamine
CID 87224852
trimethyl(1-prop-2-enoyloxybutyl)azanium iodide
CID 87225159
(2-ethyl-1-hydroxy-2-methylbutyl) prop-2-enoate
CID 154606970
pentadecan-4-yl prop-2-enoate
CID 543287
1-iodotridecyl prop-2-enoate
CID 90218413

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol?
The IUPAC name of 1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol (CID 88525550) is 1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol.
What is the SMILES notation for 1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol?
The canonical SMILES for 1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol is C=CC(=O)OC(O)CCC.C=CCO.
What is the InChIKey of 1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol?
The InChIKey is ZJDVFVLTLGRGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C3H6O/c1-3-5-7(9)10-6(8)4-2;1-2-3-4/h4,7,9H,2-3,5H2,1H3;2,4H,1,3H2.
What are the key properties of 1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol?
1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol has a molecular weight of 202.25 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol is sourced from PubChem (CID 88525550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).