(3-butyloxiran-2-yl) prop-2-enoate

C9H14O3 — CID 22415913

IUPAC(3-butyloxiran-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1OC1CCCC
InChIInChI=1S/C9H14O3/c1-3-5-6-7-9(11-7)12-8(10)4-2/h4,7,9H,2-3,5-6H2,1H3
InChIKeyFDSRHQVRWSFZAQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds5

About (3-butyloxiran-2-yl) prop-2-enoate

(3-butyloxiran-2-yl) prop-2-enoate (PubChem CID 22415913) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3-butyloxiran-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(3-butyloxiran-2-yl) prop-2-enoate
PubChem CID22415913
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3-butyloxiran-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1OC1CCCC
InChIInChI=1S/C9H14O3/c1-3-5-6-7-9(11-7)12-8(10)4-2/h4,7,9H,2-3,5-6H2,1H3
InChIKeyFDSRHQVRWSFZAQ-UHFFFAOYSA-N
XLogP1.63
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-(3-pentyloxiran-2-yl)decyl prop-2-enoate
CID 141175333
[(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate
CID 132566052
(4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate
CID 129100429
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 10914962
2,3-diethyloxirane;methyl prop-2-enoate
CID 175305773
pentyl prop-2-enoate;propyl prop-2-enoate
CID 175293000
(4-decoxycyclohexyl) prop-2-enoate
CID 141237314
ethyl (2R,3S,4S)-2-butyl-4-ethenyl-5-hydroxyoxolane-3-carboxylate
CID 25058567
bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate
CID 54261110
4-prop-2-enoyloxyoctan-4-yl prop-2-enoate
CID 141007070
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
heptadecan-8-yl prop-2-enoate
CID 121420657

Frequently Asked Questions

What is the IUPAC name of (3-butyloxiran-2-yl) prop-2-enoate?
The IUPAC name of (3-butyloxiran-2-yl) prop-2-enoate (CID 22415913) is (3-butyloxiran-2-yl) prop-2-enoate.
What is the SMILES notation for (3-butyloxiran-2-yl) prop-2-enoate?
The canonical SMILES for (3-butyloxiran-2-yl) prop-2-enoate is C=CC(=O)OC1OC1CCCC.
What is the InChIKey of (3-butyloxiran-2-yl) prop-2-enoate?
The InChIKey is FDSRHQVRWSFZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-6-7-9(11-7)12-8(10)4-2/h4,7,9H,2-3,5-6H2,1H3.
What are the key properties of (3-butyloxiran-2-yl) prop-2-enoate?
(3-butyloxiran-2-yl) prop-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyloxiran-2-yl) prop-2-enoate is sourced from PubChem (CID 22415913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).