(3-hydroxy-3-methylpentyl) prop-2-enoate

C9H16O3 — CID 54291142

IUPAC(3-hydroxy-3-methylpentyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)(O)CC
InChIInChI=1S/C9H16O3/c1-4-8(10)12-7-6-9(3,11)5-2/h4,11H,1,5-7H2,2-3H3
InChIKeyRXPBFZVAGGYECS-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds5

About (3-hydroxy-3-methylpentyl) prop-2-enoate

(3-hydroxy-3-methylpentyl) prop-2-enoate (PubChem CID 54291142) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3-hydroxy-3-methylpentyl) prop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-3-methylpentyl) prop-2-enoate
PubChem CID54291142
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3-hydroxy-3-methylpentyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)(O)CC
InChIInChI=1S/C9H16O3/c1-4-8(10)12-7-6-9(3,11)5-2/h4,11H,1,5-7H2,2-3H3
InChIKeyRXPBFZVAGGYECS-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluorobutyl prop-2-enoate
CID 139844098
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
(3,3,4-trimethyl-4-sulfooxyhexyl) prop-2-enoate
CID 141247539
3,3,5-trimethylhexyl prop-2-enoate
CID 22633706
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
1-(2-aminobut-3-en-2-yloxy)-3-methylpentan-3-ol
CID 89112922
(4,4-ditert-butyl-5,5-dimethylhexyl) prop-2-enoate
CID 18739244
(3,3-dimethoxy-3-silylpropyl) prop-2-enoate
CID 123621094

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylpentyl) prop-2-enoate?
The IUPAC name of (3-hydroxy-3-methylpentyl) prop-2-enoate (CID 54291142) is (3-hydroxy-3-methylpentyl) prop-2-enoate.
What is the SMILES notation for (3-hydroxy-3-methylpentyl) prop-2-enoate?
The canonical SMILES for (3-hydroxy-3-methylpentyl) prop-2-enoate is C=CC(=O)OCCC(C)(O)CC.
What is the InChIKey of (3-hydroxy-3-methylpentyl) prop-2-enoate?
The InChIKey is RXPBFZVAGGYECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-8(10)12-7-6-9(3,11)5-2/h4,11H,1,5-7H2,2-3H3.
What are the key properties of (3-hydroxy-3-methylpentyl) prop-2-enoate?
(3-hydroxy-3-methylpentyl) prop-2-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylpentyl) prop-2-enoate is sourced from PubChem (CID 54291142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).