(3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one

C14H20O4 — CID 158608248

IUPAC(3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one
SMILESCCC1CC/C(=C2\CCC(CC)OC2=O)C(=O)O1
InChIInChI=1S/C14H20O4/c1-3-9-5-7-11(13(15)17-9)12-8-6-10(4-2)18-14(12)16/h9-10H,3-8H2,1-2H3/b12-11-
InChIKeyKJRUNLJEXWPEDJ-QXMHVHEDSA-N
MW252.31 g/mol
LogP2.51
Rot. Bonds2

About (3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one

(3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one (PubChem CID 158608248) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one.

Molecular Properties

Compound Name(3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one
PubChem CID158608248
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one
SMILESCCC1CC/C(=C2\CCC(CC)OC2=O)C(=O)O1
InChIInChI=1S/C14H20O4/c1-3-9-5-7-11(13(15)17-9)12-8-6-10(4-2)18-14(12)16/h9-10H,3-8H2,1-2H3/b12-11-
InChIKeyKJRUNLJEXWPEDJ-QXMHVHEDSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E,6E,10Z)-3,7-dimethyl-10-[(6R)-2-oxo-6-prop-1-en-2-yloxan-3-ylidene]deca-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione
CID 163027578
(3E,6R)-6-ethyl-3-(1-hydroxybutylidene)oxane-2,4-dione
CID 145750619
Ethyl 2-methylcyclohex-1-ene-1-carboxylate
CID 14890156
3-Ethylidene-6-(propen-2-yl)tetrahydro-2H-pyran-2-one
CID 72771113
Ethyl 2-acetyloxycyclohexene-1-carboxylate
CID 15275619
3-butyl-4-hexyl-2-methyl-2H-furan-5-one
CID 139240510
Dibutyl cyclohex-1-ene-1,2-dicarboxylate
CID 289821
Dipropan-2-yl cyclohexene-1,2-dicarboxylate
CID 347763
6-Ethyl-3-ethylidenetetrahydro-2h-pyran-2-one
CID 85927907
2-Ethoxycarbonylcyclohexen-1-olate
CID 100929678
methyl (7E)-7-hydroxy-7-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]heptanoate
CID 165368384
(6R)-6-ethyl-3-(1-hydroxybutylidene)oxane-2,4-dione
CID 172032422

Frequently Asked Questions

What is the IUPAC name of (3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one?
The IUPAC name of (3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one (CID 158608248) is (3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one.
What is the SMILES notation for (3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one?
The canonical SMILES for (3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one is CCC1CC/C(=C2\CCC(CC)OC2=O)C(=O)O1.
What is the InChIKey of (3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one?
The InChIKey is KJRUNLJEXWPEDJ-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-9-5-7-11(13(15)17-9)12-8-6-10(4-2)18-14(12)16/h9-10H,3-8H2,1-2H3/b12-11-.
What are the key properties of (3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one?
(3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one has a molecular weight of 252.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6-ethyl-3-(6-ethyl-2-oxooxan-3-ylidene)oxan-2-one is sourced from PubChem (CID 158608248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).