(E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one

C9H14O3 — CID 14785733

IUPAC(E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one
SMILESC/C=C/C(=O)CCC1OCCO1
InChIInChI=1S/C9H14O3/c1-2-3-8(10)4-5-9-11-6-7-12-9/h2-3,9H,4-7H2,1H3/b3-2+
InChIKeyMJMACBIOZAEEHS-NSCUHMNNSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds4

About (E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one

(E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one (PubChem CID 14785733) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one.

Molecular Properties

Compound Name(E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one
PubChem CID14785733
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one
SMILESC/C=C/C(=O)CCC1OCCO1
InChIInChI=1S/C9H14O3/c1-2-3-8(10)4-5-9-11-6-7-12-9/h2-3,9H,4-7H2,1H3/b3-2+
InChIKeyMJMACBIOZAEEHS-NSCUHMNNSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one?
The IUPAC name of (E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one (CID 14785733) is (E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one.
What is the SMILES notation for (E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one?
The canonical SMILES for (E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one is C/C=C/C(=O)CCC1OCCO1.
What is the InChIKey of (E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one?
The InChIKey is MJMACBIOZAEEHS-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-3-8(10)4-5-9-11-6-7-12-9/h2-3,9H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one?
(E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one has a molecular weight of 170.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-dioxolan-2-yl)hex-4-en-3-one is sourced from PubChem (CID 14785733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).