2-hexa-1,3,5-trienyl-5-methyloxolan-3-one

C11H14O2 — CID 162978073

IUPAC2-hexa-1,3,5-trienyl-5-methyloxolan-3-one
SMILESC=CC=CC=CC1OC(C)CC1=O
InChIInChI=1S/C11H14O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h3-7,9,11H,1,8H2,2H3
InChIKeyMBCSRDMQLSGMFC-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.03
Rot. Bonds3

About 2-hexa-1,3,5-trienyl-5-methyloxolan-3-one

2-hexa-1,3,5-trienyl-5-methyloxolan-3-one (PubChem CID 162978073) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-hexa-1,3,5-trienyl-5-methyloxolan-3-one.

Molecular Properties

Compound Name2-hexa-1,3,5-trienyl-5-methyloxolan-3-one
PubChem CID162978073
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-hexa-1,3,5-trienyl-5-methyloxolan-3-one
SMILESC=CC=CC=CC1OC(C)CC1=O
InChIInChI=1S/C11H14O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h3-7,9,11H,1,8H2,2H3
InChIKeyMBCSRDMQLSGMFC-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexa-1,3,5-trienyl-5-methyloxolan-3-one?
The IUPAC name of 2-hexa-1,3,5-trienyl-5-methyloxolan-3-one (CID 162978073) is 2-hexa-1,3,5-trienyl-5-methyloxolan-3-one.
What is the SMILES notation for 2-hexa-1,3,5-trienyl-5-methyloxolan-3-one?
The canonical SMILES for 2-hexa-1,3,5-trienyl-5-methyloxolan-3-one is C=CC=CC=CC1OC(C)CC1=O.
What is the InChIKey of 2-hexa-1,3,5-trienyl-5-methyloxolan-3-one?
The InChIKey is MBCSRDMQLSGMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h3-7,9,11H,1,8H2,2H3.
What are the key properties of 2-hexa-1,3,5-trienyl-5-methyloxolan-3-one?
2-hexa-1,3,5-trienyl-5-methyloxolan-3-one has a molecular weight of 178.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-1,3,5-trienyl-5-methyloxolan-3-one is sourced from PubChem (CID 162978073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).