5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one

C16H24O2 — CID 143024753

IUPAC5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one
SMILESC=C(OCC)C(=O)CC(C)(CC)C1=CC=CCC1
InChIInChI=1S/C16H24O2/c1-5-16(4,14-10-8-7-9-11-14)12-15(17)13(3)18-6-2/h7-8,10H,3,5-6,9,11-12H2,1-2,4H3
InChIKeyKEYSQVSGWMGNHQ-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.19
Rot. Bonds7

About 5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one

5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one (PubChem CID 143024753) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one
PubChem CID143024753
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one
SMILESC=C(OCC)C(=O)CC(C)(CC)C1=CC=CCC1
InChIInChI=1S/C16H24O2/c1-5-16(4,14-10-8-7-9-11-14)12-15(17)13(3)18-6-2/h7-8,10H,3,5-6,9,11-12H2,1-2,4H3
InChIKeyKEYSQVSGWMGNHQ-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-ethoxy-3a-methyl-5,6-dihydro-4H-inden-1-one
CID 134933024
Ethyl 2-(1,3,5-triethylphenyl)-2-oxoacetate
CID 66691385
4-Ethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]octan-2-one
CID 89587342
4-Ethyl-1-[(2-methylcyclopenta-2,4-dien-1-yl)methoxy]octan-2-one
CID 89587665
1-[(2,5-Dimethylcyclopenta-2,4-dien-1-yl)methoxy]-4-ethyloctan-2-one
CID 89587727
2-Butoxycyclododeca-2,4-dien-1-one
CID 91274150
3-methyl-1-[4-[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-yl]oxypentan-2-one
CID 121369563
4-[2-(4-Ethoxycyclohexa-1,3-dien-1-yl)propan-2-yl]cyclohex-3-en-1-one
CID 123904171
Ethyl 2-[1-(5,5-diethylcyclohexa-1,3-dien-1-yl)cyclobutyl]-2-oxoacetate
CID 141536057
2-[2-Methyl-6-(3-methylbuta-1,3-dien-2-yloxy)hexan-2-yl]cyclohexa-2,5-diene-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one (CID 143024753) is 5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one is C=C(OCC)C(=O)CC(C)(CC)C1=CC=CCC1.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one?
The InChIKey is KEYSQVSGWMGNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-16(4,14-10-8-7-9-11-14)12-15(17)13(3)18-6-2/h7-8,10H,3,5-6,9,11-12H2,1-2,4H3.
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one?
5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one has a molecular weight of 248.37 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-2-ethoxy-5-methylhept-1-en-3-one is sourced from PubChem (CID 143024753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).