(2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one

C11H14O2 — CID 132571657

IUPAC(2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one
SMILESC=C/C=C/C=C/[C@@H]1O[C@H](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/b5-4+,7-6+/t9-,11+/m1/s1
InChIKeyMBCSRDMQLSGMFC-BLKXLNBQSA-N
MW178.23 g/mol
LogP2.03
Rot. Bonds3

About (2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one

(2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one (PubChem CID 132571657) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one.

Molecular Properties

Compound Name(2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one
PubChem CID132571657
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one
SMILESC=C/C=C/C=C/[C@@H]1O[C@H](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/b5-4+,7-6+/t9-,11+/m1/s1
InChIKeyMBCSRDMQLSGMFC-BLKXLNBQSA-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 (2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one?
The IUPAC name of (2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one (CID 132571657) is (2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one.
What is the SMILES notation for (2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one?
The canonical SMILES for (2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one is C=C/C=C/C=C/[C@@H]1O[C@H](C)CC1=O.
What is the InChIKey of (2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one?
The InChIKey is MBCSRDMQLSGMFC-BLKXLNBQSA-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/b5-4+,7-6+/t9-,11+/m1/s1.
What are the key properties of (2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one?
(2S,5R)-2-[(1E,3E)-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 (2S,5R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-5-methyloxolan-3-one is sourced from PubChem (CID 132571657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).