3-ethylhept-5-yn-2-one

C9H14O — CID 62310973

IUPAC3-ethylhept-5-yn-2-one
SMILESCC#CCC(CC)C(C)=O
InChIInChI=1S/C9H14O/c1-4-6-7-9(5-2)8(3)10/h9H,5,7H2,1-3H3
InChIKeyGQUXNMGDPSBOOQ-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.02
Rot. Bonds3

About 3-ethylhept-5-yn-2-one

3-ethylhept-5-yn-2-one (PubChem CID 62310973) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-ethylhept-5-yn-2-one.

Molecular Properties

Compound Name3-ethylhept-5-yn-2-one
PubChem CID62310973
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3-ethylhept-5-yn-2-one
SMILESCC#CCC(CC)C(C)=O
InChIInChI=1S/C9H14O/c1-4-6-7-9(5-2)8(3)10/h9H,5,7H2,1-3H3
InChIKeyGQUXNMGDPSBOOQ-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-prop-1-en-2-ylhept-5-ynoic acid
CID 138976992
ethane;3-ethyl-5-methylhexan-2-one
CID 143623383
5,5-Dichloro-3-ethylpentan-2-one--lambda~2~-stannane (1/1)
CID 71393770
5-ethylhept-2-yne
CID 54215545
4-acetyl-2-ethyl-6-methyloctanamide
CID 58825488
diethyl 2-but-2-ynylpropanedioate
CID 79460235
3-[(hydroxyamino)methyl]pentan-2-one
CID 141217416
3-ethyl-5-fluoropentan-2-one
CID 80696730
3-acetyloxyhept-5-ynoic acid
CID 89041267
3-ethylhex-5-en-2-one
CID 58995117
3-(ethylaminomethyl)pentan-2-one
CID 143094053
sodium 3-ethyl-4-oxopentanoate
CID 158418112

Frequently Asked Questions

What is the IUPAC name of 3-ethylhept-5-yn-2-one?
The IUPAC name of 3-ethylhept-5-yn-2-one (CID 62310973) is 3-ethylhept-5-yn-2-one.
What is the SMILES notation for 3-ethylhept-5-yn-2-one?
The canonical SMILES for 3-ethylhept-5-yn-2-one is CC#CCC(CC)C(C)=O.
What is the InChIKey of 3-ethylhept-5-yn-2-one?
The InChIKey is GQUXNMGDPSBOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-4-6-7-9(5-2)8(3)10/h9H,5,7H2,1-3H3.
What are the key properties of 3-ethylhept-5-yn-2-one?
3-ethylhept-5-yn-2-one has a molecular weight of 138.21 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhept-5-yn-2-one is sourced from PubChem (CID 62310973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).