(E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one

C8H14O4 — CID 142665515

IUPAC(E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one
SMILESC/C=C(\C)C(=O)C(O)C(O)CO
InChIInChI=1S/C8H14O4/c1-3-5(2)7(11)8(12)6(10)4-9/h3,6,8-10,12H,4H2,1-2H3/b5-3+
InChIKeyPFNMGFQUHONPNW-HWKANZROSA-N
MW174.20 g/mol
LogP-0.76
Rot. Bonds4

About (E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one

(E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one (PubChem CID 142665515) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one
PubChem CID142665515
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one
SMILESC/C=C(\C)C(=O)C(O)C(O)CO
InChIInChI=1S/C8H14O4/c1-3-5(2)7(11)8(12)6(10)4-9/h3,6,8-10,12H,4H2,1-2H3/b5-3+
InChIKeyPFNMGFQUHONPNW-HWKANZROSA-N
XLogP-0.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3,4,5-trihydroxy-2-oxopentanoic acid
CID 123252799
(4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
CID 56991692
(3S,4R)-N,3,4,5-tetrahydroxy-2-oxopentanamide
CID 54377470
2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate
CID 141180344
2,3,4-trihydroxy-N-(trimethylsilylmethyl)butanamide
CID 72527433
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
2-methylbut-2-enoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 174905652
(2R,3S)-2,3,4-trihydroxybutanoate
CID 162224671
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(2R,3S)-2,3,4-trihydroxybutanoic acid;hydrochloride
CID 162317109
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716

Frequently Asked Questions

What is the IUPAC name of (E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one?
The IUPAC name of (E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one (CID 142665515) is (E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one.
What is the SMILES notation for (E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one?
The canonical SMILES for (E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one is C/C=C(\C)C(=O)C(O)C(O)CO.
What is the InChIKey of (E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one?
The InChIKey is PFNMGFQUHONPNW-HWKANZROSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-5(2)7(11)8(12)6(10)4-9/h3,6,8-10,12H,4H2,1-2H3/b5-3+.
What are the key properties of (E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one?
(E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one has a molecular weight of 174.20 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,6,7-trihydroxy-3-methylhept-2-en-4-one is sourced from PubChem (CID 142665515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).