(E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one

C13H18O — CID 15947838

IUPAC(E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one
SMILESC#CCC1(/C=C/C(C)=O)CCCCC1
InChIInChI=1S/C13H18O/c1-3-8-13(11-7-12(2)14)9-5-4-6-10-13/h1,7,11H,4-6,8-10H2,2H3/b11-7+
InChIKeyFXTCEUALFSLIPM-YRNVUSSQSA-N
MW190.29 g/mol
LogP3.11
Rot. Bonds3

About (E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one

(E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one (PubChem CID 15947838) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one
PubChem CID15947838
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one
SMILESC#CCC1(/C=C/C(C)=O)CCCCC1
InChIInChI=1S/C13H18O/c1-3-8-13(11-7-12(2)14)9-5-4-6-10-13/h1,7,11H,4-6,8-10H2,2H3/b11-7+
InChIKeyFXTCEUALFSLIPM-YRNVUSSQSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.11
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

(E)-4-[1-[(Z)-2-methylidenepent-3-enyl]cyclohexyl]but-3-en-2-one
CID 15947946
ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate
CID 10378143
1-prop-2-ynylcyclododecan-1-ol
CID 134093446
(Z)-3-[1-(2-oxoethyl)cyclohexyl]prop-2-enoic acid
CID 10442666
(Z)-1-(1-methylcyclohexyl)pent-2-ene-1,4-dione
CID 67615765
1-(6-prop-2-ynyl-1,4-dioxaspiro[4.5]decan-6-yl)ethanone
CID 10082280
2-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]cyclohexyl]-N-prop-2-ynylacetamide
CID 56827421
1-(1-aminocyclopentyl)but-3-yn-1-one
CID 116558666
CID 159549662
CID 159549662
(E)-5-(2-azaspiro[3.6]decan-2-yl)pent-3-en-2-one
CID 155394845
3-(1-ethylcyclodecyl)-2-methylprop-2-enoic acid
CID 68582544
methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate
CID 121003047

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one?
The IUPAC name of (E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one (CID 15947838) is (E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one is C#CCC1(/C=C/C(C)=O)CCCCC1.
What is the InChIKey of (E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one?
The InChIKey is FXTCEUALFSLIPM-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H18O/c1-3-8-13(11-7-12(2)14)9-5-4-6-10-13/h1,7,11H,4-6,8-10H2,2H3/b11-7+.
What are the key properties of (E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one?
(E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one is sourced from PubChem (CID 15947838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).