(4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane

C11H18O2 — CID 142276356

IUPAC(4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane
SMILESC/C=C1/COCC(=O)/C1=C/C.CC
InChIInChI=1S/C9H12O2.C2H6/c1-3-7-5-11-6-9(10)8(7)4-2;1-2/h3-4H,5-6H2,1-2H3;1-2H3/b7-3-,8-4+;
InChIKeyQNFZYRCFUSFFIY-ONANWKRQSA-N
MW182.26 g/mol
LogP2.50
Rot. Bonds

About (4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane

(4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane (PubChem CID 142276356) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane.

Molecular Properties

Compound Name(4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane
PubChem CID142276356
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane
SMILESC/C=C1/COCC(=O)/C1=C/C.CC
InChIInChI=1S/C9H12O2.C2H6/c1-3-7-5-11-6-9(10)8(7)4-2;1-2/h3-4H,5-6H2,1-2H3;1-2H3/b7-3-,8-4+;
InChIKeyQNFZYRCFUSFFIY-ONANWKRQSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-propyl-2H-pyran-5-one
CID 11745027
6-methoxy-4-methyl-2H-chromene-5,8-dione
CID 13842690
2-Bromo-6-butoxy-5-(methoxymethyl)cyclohexa-2,4-dien-1-one
CID 67744989
2,6-Dibutoxy-4-methylcyclohexa-2,4-dien-1-one
CID 70485480
(2E,7E)-3,8-dimethoxy-5,6-dimethylidenedeca-2,7,9-trien-4-one
CID 123563592
(E)-1-(5-but-1-en-2-yl-3,6-dihydro-2H-pyran-4-yl)-2-methylhex-2-ene-1,5-dione
CID 130323895
(4E)-6-[(1E)-buta-1,3-dienyl]-4-propylideneoxan-3-one
CID 134462167
(6E,8E)-2-(cyclohexa-1,5-dien-1-ylmethoxy)deca-6,8-dien-5-one
CID 135213405
(2S,6R)-6-methyl-2-[(2E)-3-methylpenta-2,4-dienyl]-2H-pyran-5-one
CID 139322380
3-ethenyl-4-prop-1-en-2-yl-2H-pyran-5-one
CID 142279321
ethane;(4E,5E)-5-prop-2-enylidene-4-propylideneoxan-3-one
CID 142853963
ethane;(4E,5E)-5-ethylidene-4-propylideneoxan-3-one
CID 143085245

Frequently Asked Questions

What is the IUPAC name of (4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane?
The IUPAC name of (4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane (CID 142276356) is (4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane.
What is the SMILES notation for (4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane?
The canonical SMILES for (4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane is C/C=C1/COCC(=O)/C1=C/C.CC.
What is the InChIKey of (4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane?
The InChIKey is QNFZYRCFUSFFIY-ONANWKRQSA-N. The full InChI is InChI=1S/C9H12O2.C2H6/c1-3-7-5-11-6-9(10)8(7)4-2;1-2/h3-4H,5-6H2,1-2H3;1-2H3/b7-3-,8-4+;.
What are the key properties of (4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane?
(4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane has a molecular weight of 182.26 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-4,5-di(ethylidene)oxan-3-one;ethane is sourced from PubChem (CID 142276356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).