(3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione

C12H18O4 — CID 54716260

IUPAC(3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione
SMILESCCCCC(CC)/C(O)=C1\C(=O)COC1=O
InChIInChI=1S/C12H18O4/c1-3-5-6-8(4-2)11(14)10-9(13)7-16-12(10)15/h8,14H,3-7H2,1-2H3/b11-10-
InChIKeyJAXHJNCPIUIKHM-KHPPLWFESA-N
MW226.27 g/mol
LogP2.14
Rot. Bonds5

About (3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione

(3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione (PubChem CID 54716260) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione
PubChem CID54716260
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione
SMILESCCCCC(CC)/C(O)=C1\C(=O)COC1=O
InChIInChI=1S/C12H18O4/c1-3-5-6-8(4-2)11(14)10-9(13)7-16-12(10)15/h8,14H,3-7H2,1-2H3/b11-10-
InChIKeyJAXHJNCPIUIKHM-KHPPLWFESA-N
XLogP2.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione
CID 86276225
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
copper 2-ethylhexanoic acid
CID 54604905
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
cyclohexane;2-ethylhexanoic acid;nickel
CID 174366727
(3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione
CID 54711428
phenyl 2-ethylhexanoate
CID 11106897
cobalt;bis(2-ethylhexanoic acid);nickel
CID 173442875

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione?
The IUPAC name of (3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione (CID 54716260) is (3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione.
What is the SMILES notation for (3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione?
The canonical SMILES for (3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione is CCCCC(CC)/C(O)=C1\C(=O)COC1=O.
What is the InChIKey of (3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione?
The InChIKey is JAXHJNCPIUIKHM-KHPPLWFESA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-6-8(4-2)11(14)10-9(13)7-16-12(10)15/h8,14H,3-7H2,1-2H3/b11-10-.
What are the key properties of (3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione?
(3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione has a molecular weight of 226.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione is sourced from PubChem (CID 54716260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).