(E)-7-hydroxy-3-methylhept-5-en-2-one

C8H14O2 — CID 131243223

IUPAC(E)-7-hydroxy-3-methylhept-5-en-2-one
SMILESCC(=O)C(C)C/C=C/CO
InChIInChI=1S/C8H14O2/c1-7(8(2)10)5-3-4-6-9/h3-4,7,9H,5-6H2,1-2H3/b4-3+
InChIKeyQEGUQGPCOGWEHV-ONEGZZNKSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds4

About (E)-7-hydroxy-3-methylhept-5-en-2-one

(E)-7-hydroxy-3-methylhept-5-en-2-one (PubChem CID 131243223) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (E)-7-hydroxy-3-methylhept-5-en-2-one.

Molecular Properties

Compound Name(E)-7-hydroxy-3-methylhept-5-en-2-one
PubChem CID131243223
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(E)-7-hydroxy-3-methylhept-5-en-2-one
SMILESCC(=O)C(C)C/C=C/CO
InChIInChI=1S/C8H14O2/c1-7(8(2)10)5-3-4-6-9/h3-4,7,9H,5-6H2,1-2H3/b4-3+
InChIKeyQEGUQGPCOGWEHV-ONEGZZNKSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-methoxy-3-methylhept-5-en-2-one
CID 59550367
calcium;hydride;3-methylhept-5-en-2-one
CID 175109385
5-methylhex-2-en-1-ol
CID 12538351
(3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one
CID 149308529
(Z,3S,8S)-3,8-diaminodec-5-ene-2,9-dione
CID 166997414
(E,4S,5R)-4,5-dichlorohex-2-en-1-ol
CID 25187324
but-2-ene-1,4-diol;propanoic acid
CID 71351033
(E)-20-hydroxy-2-methylicos-4-enoic acid
CID 18981421
(2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one
CID 161452637
(E,5S)-5-[(2Z)-2-hydroxyiminoethoxy]hex-2-en-1-ol
CID 90198541
4-methyl-2,5-dioxohexanal
CID 23590125
4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one
CID 159336901

Frequently Asked Questions

What is the IUPAC name of (E)-7-hydroxy-3-methylhept-5-en-2-one?
The IUPAC name of (E)-7-hydroxy-3-methylhept-5-en-2-one (CID 131243223) is (E)-7-hydroxy-3-methylhept-5-en-2-one.
What is the SMILES notation for (E)-7-hydroxy-3-methylhept-5-en-2-one?
The canonical SMILES for (E)-7-hydroxy-3-methylhept-5-en-2-one is CC(=O)C(C)C/C=C/CO.
What is the InChIKey of (E)-7-hydroxy-3-methylhept-5-en-2-one?
The InChIKey is QEGUQGPCOGWEHV-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H14O2/c1-7(8(2)10)5-3-4-6-9/h3-4,7,9H,5-6H2,1-2H3/b4-3+.
What are the key properties of (E)-7-hydroxy-3-methylhept-5-en-2-one?
(E)-7-hydroxy-3-methylhept-5-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-hydroxy-3-methylhept-5-en-2-one is sourced from PubChem (CID 131243223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).