(E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid

C12H18O5 — CID 56931972

IUPAC(E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid
SMILESCC(=O)/C=C(O)/C(C(=O)O)=C(\O)CCC(C)C
InChIInChI=1S/C12H18O5/c1-7(2)4-5-9(14)11(12(16)17)10(15)6-8(3)13/h6-7,14-15H,4-5H2,1-3H3,(H,16,17)/b10-6-,11-9+
InChIKeyAQVAHNWZFPSUEA-BZLPTDEHSA-N
MW242.27 g/mol
LogP2.35
Rot. Bonds6

About (E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid

(E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid (PubChem CID 56931972) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid
PubChem CID56931972
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid
SMILESCC(=O)/C=C(O)/C(C(=O)O)=C(\O)CCC(C)C
InChIInChI=1S/C12H18O5/c1-7(2)4-5-9(14)11(12(16)17)10(15)6-8(3)13/h6-7,14-15H,4-5H2,1-3H3,(H,16,17)/b10-6-,11-9+
InChIKeyAQVAHNWZFPSUEA-BZLPTDEHSA-N
XLogP2.35
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.35
H-Bond Donors ≤ 53
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 87139174
3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 140576273
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
3-hydroxyhex-3-ene-2,5-dione
CID 74058878
magnesium;hydride;4-methylpentanoic acid
CID 174689724
(E)-2-(4-methylpentyl)but-2-enedioic acid
CID 88826565
6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid
CID 141138216
3-methoxy-6-methylhept-2-enoic acid
CID 57199859
(E)-4,6-dimethylhept-3-en-2-one
CID 12956006
(E)-5-methoxy-4,8-dimethylnon-3-en-2-one
CID 87291238
3,12-dimethyltridec-2-enoic acid
CID 54254777
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
CID 87856192

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid?
The IUPAC name of (E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid (CID 56931972) is (E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid.
What is the SMILES notation for (E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid?
The canonical SMILES for (E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid is CC(=O)/C=C(O)/C(C(=O)O)=C(\O)CCC(C)C.
What is the InChIKey of (E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid?
The InChIKey is AQVAHNWZFPSUEA-BZLPTDEHSA-N. The full InChI is InChI=1S/C12H18O5/c1-7(2)4-5-9(14)11(12(16)17)10(15)6-8(3)13/h6-7,14-15H,4-5H2,1-3H3,(H,16,17)/b10-6-,11-9+.
What are the key properties of (E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid?
(E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid has a molecular weight of 242.27 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-[(Z)-1-hydroxy-3-oxobut-1-enyl]-6-methylhept-2-enoic acid is sourced from PubChem (CID 56931972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).