(E)-3-(oxan-4-yl)prop-2-enoyl chloride

C8H11ClO2 — CID 118962399

IUPAC(E)-3-(oxan-4-yl)prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/C1CCOCC1
InChIInChI=1S/C8H11ClO2/c9-8(10)2-1-7-3-5-11-6-4-7/h1-2,7H,3-6H2/b2-1+
InChIKeyDHSGMDYPLYBGLN-OWOJBTEDSA-N
MW174.63 g/mol
LogP1.73
Rot. Bonds2

About (E)-3-(oxan-4-yl)prop-2-enoyl chloride

(E)-3-(oxan-4-yl)prop-2-enoyl chloride (PubChem CID 118962399) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is (E)-3-(oxan-4-yl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(oxan-4-yl)prop-2-enoyl chloride
PubChem CID118962399
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name(E)-3-(oxan-4-yl)prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/C1CCOCC1
InChIInChI=1S/C8H11ClO2/c9-8(10)2-1-7-3-5-11-6-4-7/h1-2,7H,3-6H2/b2-1+
InChIKeyDHSGMDYPLYBGLN-OWOJBTEDSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(oxan-4-yl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(oxan-4-yl)prop-2-enoyl chloride (CID 118962399) is (E)-3-(oxan-4-yl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(oxan-4-yl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(oxan-4-yl)prop-2-enoyl chloride is O=C(Cl)/C=C/C1CCOCC1.
What is the InChIKey of (E)-3-(oxan-4-yl)prop-2-enoyl chloride?
The InChIKey is DHSGMDYPLYBGLN-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H11ClO2/c9-8(10)2-1-7-3-5-11-6-4-7/h1-2,7H,3-6H2/b2-1+.
What are the key properties of (E)-3-(oxan-4-yl)prop-2-enoyl chloride?
(E)-3-(oxan-4-yl)prop-2-enoyl chloride has a molecular weight of 174.63 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(oxan-4-yl)prop-2-enoyl chloride is sourced from PubChem (CID 118962399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).