5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one

C11H14O2 — CID 11805306

IUPAC5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one
SMILESC=C/C=C/CCC1CC(=C)C(=O)O1
InChIInChI=1S/C11H14O2/c1-3-4-5-6-7-10-8-9(2)11(12)13-10/h3-5,10H,1-2,6-8H2/b5-4+
InChIKeySUZSSRQRVDYRHM-SNAWJCMRSA-N
MW178.23 g/mol
LogP2.38
Rot. Bonds4

About 5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one

5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one (PubChem CID 11805306) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one
PubChem CID11805306
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one
SMILESC=C/C=C/CCC1CC(=C)C(=O)O1
InChIInChI=1S/C11H14O2/c1-3-4-5-6-7-10-8-9(2)11(12)13-10/h3-5,10H,1-2,6-8H2/b5-4+
InChIKeySUZSSRQRVDYRHM-SNAWJCMRSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one?
The IUPAC name of 5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one (CID 11805306) is 5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one?
The canonical SMILES for 5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one is C=C/C=C/CCC1CC(=C)C(=O)O1.
What is the InChIKey of 5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one?
The InChIKey is SUZSSRQRVDYRHM-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-4-5-6-7-10-8-9(2)11(12)13-10/h3-5,10H,1-2,6-8H2/b5-4+.
What are the key properties of 5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one?
5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-hexa-3,5-dienyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 11805306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).