1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one

C14H24O2 — CID 116750750

IUPAC1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one
SMILESCCOC1(C(=O)C=C(C)C)CCCCCC1
InChIInChI=1S/C14H24O2/c1-4-16-14(13(15)11-12(2)3)9-7-5-6-8-10-14/h11H,4-10H2,1-3H3
InChIKeyOWBJCSZHPCHRLQ-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.65
Rot. Bonds4

About 1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one

1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one (PubChem CID 116750750) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one
PubChem CID116750750
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one
SMILESCCOC1(C(=O)C=C(C)C)CCCCCC1
InChIInChI=1S/C14H24O2/c1-4-16-14(13(15)11-12(2)3)9-7-5-6-8-10-14/h11H,4-10H2,1-3H3
InChIKeyOWBJCSZHPCHRLQ-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one
CID 171346100
(3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 10060589
2-Dodecyl-5-(2-methoxyethyl)-2-methylfuran-3(2H)-one
CID 56590259
2-Dodecyl-5-(2-methoxyethyl)-2-methyluran-3-one
CID 162938508
1-(Cyclohexen-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 106656112
Ethyl 2-methyl-4-oxo-3-prop-2-enylcyclohept-2-ene-1-carboxylate
CID 146169298
5-Oxabicyclo[10.2.1]pentadec-1(14)-en-7-one
CID 56634416
(5R)-5-methoxybicyclo[3.2.2]non-1(7)-ene-2,4-dione
CID 91400266
5-Hexan-3-yloxy-3,5-dimethylcyclopent-2-en-1-one;methylcycloheptane;molecular hydrogen
CID 143147057
Cyclohepta-1,4,6-trien-1-yl-(1-undec-10-enoxycyclohexyl)methanone;ethane
CID 143190708
5-Butoxy-3-(2-cycloheptylcyclopropyl)-5-methylcyclopent-2-en-1-one
CID 143468550
2-(4,8-Dimethyl-5-oxonon-7-enyl)-2-methyloxepan-3-one
CID 161958230

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one (CID 116750750) is 1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one is CCOC1(C(=O)C=C(C)C)CCCCCC1.
What is the InChIKey of 1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one?
The InChIKey is OWBJCSZHPCHRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-16-14(13(15)11-12(2)3)9-7-5-6-8-10-14/h11H,4-10H2,1-3H3.
What are the key properties of 1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one?
1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxycycloheptyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 116750750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).