1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one

C13H22O3 — CID 73020738

IUPAC1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one
SMILESCC=CC(=O)CC1CCC(C)C(CCO)O1
InChIInChI=1S/C13H22O3/c1-3-4-11(15)9-12-6-5-10(2)13(16-12)7-8-14/h3-4,10,12-14H,5-9H2,1-2H3
InChIKeySKIHOAMJMCTWBD-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.09
Rot. Bonds5

About 1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one

1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one (PubChem CID 73020738) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one.

Molecular Properties

Compound Name1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one
PubChem CID73020738
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one
SMILESCC=CC(=O)CC1CCC(C)C(CCO)O1
InChIInChI=1S/C13H22O3/c1-3-4-11(15)9-12-6-5-10(2)13(16-12)7-8-14/h3-4,10,12-14H,5-9H2,1-2H3
InChIKeySKIHOAMJMCTWBD-UHFFFAOYSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one?
The IUPAC name of 1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one (CID 73020738) is 1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one.
What is the SMILES notation for 1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one?
The canonical SMILES for 1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one is CC=CC(=O)CC1CCC(C)C(CCO)O1.
What is the InChIKey of 1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one?
The InChIKey is SKIHOAMJMCTWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-11(15)9-12-6-5-10(2)13(16-12)7-8-14/h3-4,10,12-14H,5-9H2,1-2H3.
What are the key properties of 1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one?
1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxyethyl)-5-methyloxan-2-yl]pent-3-en-2-one is sourced from PubChem (CID 73020738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).