6-ethyloct-5-en-2-yn-4-one

C10H14O — CID 14225528

IUPAC6-ethyloct-5-en-2-yn-4-one
SMILESCC#CC(=O)C=C(CC)CC
InChIInChI=1S/C10H14O/c1-4-7-10(11)8-9(5-2)6-3/h8H,5-6H2,1-3H3
InChIKeyKYTYBZWWQKIKTQ-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.33
Rot. Bonds3

About 6-ethyloct-5-en-2-yn-4-one

6-ethyloct-5-en-2-yn-4-one (PubChem CID 14225528) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 6-ethyloct-5-en-2-yn-4-one.

Molecular Properties

Compound Name6-ethyloct-5-en-2-yn-4-one
PubChem CID14225528
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name6-ethyloct-5-en-2-yn-4-one
SMILESCC#CC(=O)C=C(CC)CC
InChIInChI=1S/C10H14O/c1-4-7-10(11)8-9(5-2)6-3/h8H,5-6H2,1-3H3
InChIKeyKYTYBZWWQKIKTQ-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-oxohept-2-en-5-ynal
CID 54249515
(E)-hept-2-en-5-yn-4-one
CID 10510823
but-2-yne;propanoic acid
CID 175343527
3-ethylnon-3-en-5-one
CID 14567344
pentan-3-yl 3-ethylpent-2-enoate
CID 86013962
(E)-2-[(2E)-2-(3-methylbutan-2-ylidene)hydrazinyl]hept-2-en-5-yn-4-one
CID 23269719
methyl 2-methylidenepent-3-ynoate
CID 174187978
(2E)-5-ethylhepta-2,4-dien-3-amine
CID 167246205
propyl but-2-ynoate
CID 22481182
4-ethylhepta-1,3-dien-5-yne
CID 123484500
4-ethyl-5-hydroxy-2-methylhexa-2,4-dienoic acid
CID 163057960
ethane;(E,4Z)-4-(1-fluoroethylidene)-6-methyloct-5-en-2-yne
CID 143345970

Frequently Asked Questions

What is the IUPAC name of 6-ethyloct-5-en-2-yn-4-one?
The IUPAC name of 6-ethyloct-5-en-2-yn-4-one (CID 14225528) is 6-ethyloct-5-en-2-yn-4-one.
What is the SMILES notation for 6-ethyloct-5-en-2-yn-4-one?
The canonical SMILES for 6-ethyloct-5-en-2-yn-4-one is CC#CC(=O)C=C(CC)CC.
What is the InChIKey of 6-ethyloct-5-en-2-yn-4-one?
The InChIKey is KYTYBZWWQKIKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-4-7-10(11)8-9(5-2)6-3/h8H,5-6H2,1-3H3.
What are the key properties of 6-ethyloct-5-en-2-yn-4-one?
6-ethyloct-5-en-2-yn-4-one has a molecular weight of 150.22 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyloct-5-en-2-yn-4-one is sourced from PubChem (CID 14225528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).