acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one

C11H16O — CID 143148481

IUPACacetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one
SMILESC#C.C/C=C\C(C)=C/CC(C)=O
InChIInChI=1S/C9H14O.C2H2/c1-4-5-8(2)6-7-9(3)10;1-2/h4-6H,7H2,1-3H3;1-2H/b5-4-,8-6-;
InChIKeyBHRIMCWINGWKQB-PRWWQMKWSA-N
MW164.25 g/mol
LogP2.74
Rot. Bonds3

About acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one

acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one (PubChem CID 143148481) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one.

Molecular Properties

Compound Nameacetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one
PubChem CID143148481
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Nameacetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one
SMILESC#C.C/C=C\C(C)=C/CC(C)=O
InChIInChI=1S/C9H14O.C2H2/c1-4-5-8(2)6-7-9(3)10;1-2/h4-6H,7H2,1-3H3;1-2H/b5-4-,8-6-;
InChIKeyBHRIMCWINGWKQB-PRWWQMKWSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 55299916
ethane;(2Z,4Z)-4-methylocta-2,4-diene
CID 176669998
(2Z,4Z)-N,N,3-trimethylhexa-2,4-dien-1-amine
CID 143279361
4-methylnona-2,4-diene
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(2E,4Z)-4-methylnona-2,4-diene
CID 139728618
benzene;ethane;(2Z,4Z)-4-methylhepta-2,4-diene
CID 144597093
(Z)-1-piperidin-1-yl-3-prop-1-enylhept-3-ene-1,6-dione
CID 123149963
oct-4-ene-2,7-dione
CID 57029717
pent-3-en-2-one
CID 12248
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CID 130459282

Frequently Asked Questions

What is the IUPAC name of acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one?
The IUPAC name of acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one (CID 143148481) is acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one.
What is the SMILES notation for acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one?
The canonical SMILES for acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one is C#C.C/C=C\C(C)=C/CC(C)=O.
What is the InChIKey of acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one?
The InChIKey is BHRIMCWINGWKQB-PRWWQMKWSA-N. The full InChI is InChI=1S/C9H14O.C2H2/c1-4-5-8(2)6-7-9(3)10;1-2/h4-6H,7H2,1-3H3;1-2H/b5-4-,8-6-;.
What are the key properties of acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one?
acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(4Z,6Z)-5-methylocta-4,6-dien-2-one is sourced from PubChem (CID 143148481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).