3-methylhept-3-en-5-yn-2-one

C8H10O — CID 71436521

IUPAC3-methylhept-3-en-5-yn-2-one
SMILESCC#CC=C(C)C(C)=O
InChIInChI=1S/C8H10O/c1-4-5-6-7(2)8(3)9/h6H,1-3H3
InChIKeyGXGAEXRVBBDARY-UHFFFAOYSA-N
MW122.17 g/mol
LogP1.54
Rot. Bonds1

About 3-methylhept-3-en-5-yn-2-one

3-methylhept-3-en-5-yn-2-one (PubChem CID 71436521) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 3-methylhept-3-en-5-yn-2-one.

Molecular Properties

Compound Name3-methylhept-3-en-5-yn-2-one
PubChem CID71436521
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name3-methylhept-3-en-5-yn-2-one
SMILESCC#CC=C(C)C(C)=O
InChIInChI=1S/C8H10O/c1-4-5-6-7(2)8(3)9/h6H,1-3H3
InChIKeyGXGAEXRVBBDARY-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylhex-2-en-4-ynamide
CID 54317013
dimethyl 2-but-2-ynylidenepropanedioate
CID 162368563
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
(E)-5-methylhept-4-ene-2,3,6-trione
CID 6450443
(Z)-4-(ethylamino)-3-methylbut-3-en-2-one
CID 45085246
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786
(Z)-5-bromo-3-methylhex-3-en-2-one
CID 163966272
6-chloro-3-methylhepta-3,5-dien-2-one
CID 123359720
sodium (Z)-4-hydroxy-3-methylbut-3-en-2-one
CID 167577221
(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
CID 143344295
(E)-5-chloro-3-methylhex-3-en-2-one
CID 13403112
5,5-dimethoxy-3-methylpent-3-en-2-one
CID 154128160

Frequently Asked Questions

What is the IUPAC name of 3-methylhept-3-en-5-yn-2-one?
The IUPAC name of 3-methylhept-3-en-5-yn-2-one (CID 71436521) is 3-methylhept-3-en-5-yn-2-one.
What is the SMILES notation for 3-methylhept-3-en-5-yn-2-one?
The canonical SMILES for 3-methylhept-3-en-5-yn-2-one is CC#CC=C(C)C(C)=O.
What is the InChIKey of 3-methylhept-3-en-5-yn-2-one?
The InChIKey is GXGAEXRVBBDARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-4-5-6-7(2)8(3)9/h6H,1-3H3.
What are the key properties of 3-methylhept-3-en-5-yn-2-one?
3-methylhept-3-en-5-yn-2-one has a molecular weight of 122.17 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhept-3-en-5-yn-2-one is sourced from PubChem (CID 71436521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).