(Z)-3-methylhept-3-en-5-yn-2-one

C8H10O — CID 11073406

IUPAC(Z)-3-methylhept-3-en-5-yn-2-one
SMILESCC#C/C=C(/C)C(C)=O
InChIInChI=1S/C8H10O/c1-4-5-6-7(2)8(3)9/h6H,1-3H3/b7-6-
InChIKeyGXGAEXRVBBDARY-SREVYHEPSA-N
MW122.17 g/mol
LogP1.54
Rot. Bonds1

About (Z)-3-methylhept-3-en-5-yn-2-one

(Z)-3-methylhept-3-en-5-yn-2-one (PubChem CID 11073406) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is (Z)-3-methylhept-3-en-5-yn-2-one.

Molecular Properties

Compound Name(Z)-3-methylhept-3-en-5-yn-2-one
PubChem CID11073406
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name(Z)-3-methylhept-3-en-5-yn-2-one
SMILESCC#C/C=C(/C)C(C)=O
InChIInChI=1S/C8H10O/c1-4-5-6-7(2)8(3)9/h6H,1-3H3/b7-6-
InChIKeyGXGAEXRVBBDARY-SREVYHEPSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methylhept-3-en-5-yn-2-one?
The IUPAC name of (Z)-3-methylhept-3-en-5-yn-2-one (CID 11073406) is (Z)-3-methylhept-3-en-5-yn-2-one.
What is the SMILES notation for (Z)-3-methylhept-3-en-5-yn-2-one?
The canonical SMILES for (Z)-3-methylhept-3-en-5-yn-2-one is CC#C/C=C(/C)C(C)=O.
What is the InChIKey of (Z)-3-methylhept-3-en-5-yn-2-one?
The InChIKey is GXGAEXRVBBDARY-SREVYHEPSA-N. The full InChI is InChI=1S/C8H10O/c1-4-5-6-7(2)8(3)9/h6H,1-3H3/b7-6-.
What are the key properties of (Z)-3-methylhept-3-en-5-yn-2-one?
(Z)-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 (Z)-3-methylhept-3-en-5-yn-2-one is sourced from PubChem (CID 11073406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).