(Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid

C12H18O4 — CID 175563353

IUPAC(Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC=CCCCCOC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C12H18O4/c1-4-5-6-7-8-16-12(15)10(3)9(2)11(13)14/h4H,1,5-8H2,2-3H3,(H,13,14)/b10-9-
InChIKeyPBIKINDSUFKORZ-KTKRTIGZSA-N
MW226.27 g/mol
LogP2.31
Rot. Bonds7

About (Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 175563353) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID175563353
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC=CCCCCOC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C12H18O4/c1-4-5-6-7-8-16-12(15)10(3)9(2)11(13)14/h4H,1,5-8H2,2-3H3,(H,13,14)/b10-9-
InChIKeyPBIKINDSUFKORZ-KTKRTIGZSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hex-5-enyl acetate
CID 537536
undec-10-enyl (E)-2-methylbut-2-enoate
CID 91701288
(Z)-3-hex-5-enoxycarbonyl-4-methyl-2-propan-2-ylpent-2-enoic acid
CID 175563329
pentadec-14-enyl acetate
CID 87443745
nonadec-18-enyl acetate
CID 87443633
hex-5-enyl 2-methyl-3-oxobutanoate
CID 102590101
bis(dec-9-enyl) (Z)-but-2-enedioate
CID 86753272
oct-7-enyl 2-methylpropanoate
CID 87633860
ethyl hex-5-enyl carbonate
CID 45140691
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
hexadec-15-enyl carbonochloridate
CID 139984771
(Z)-2-methyl-3-non-8-enylbut-2-enedioic acid
CID 71719769

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid (CID 175563353) is (Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid is C=CCCCCOC(=O)/C(C)=C(/C)C(=O)O.
What is the InChIKey of (Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is PBIKINDSUFKORZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-6-7-8-16-12(15)10(3)9(2)11(13)14/h4H,1,5-8H2,2-3H3,(H,13,14)/b10-9-.
What are the key properties of (Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hex-5-enoxy-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 175563353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).