3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one

C17H26O2 — CID 123755519

IUPAC3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one
SMILESCC1=CCC(C=C(C)C(=O)C2CCCO2)CC(C)C1
InChIInChI=1S/C17H26O2/c1-12-6-7-15(10-13(2)9-12)11-14(3)17(18)16-5-4-8-19-16/h6,11,13,15-16H,4-5,7-10H2,1-3H3
InChIKeyVVFMFJABZBVRIL-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.06
Rot. Bonds3

About 3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one

3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one (PubChem CID 123755519) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one
PubChem CID123755519
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one
SMILESCC1=CCC(C=C(C)C(=O)C2CCCO2)CC(C)C1
InChIInChI=1S/C17H26O2/c1-12-6-7-15(10-13(2)9-12)11-14(3)17(18)16-5-4-8-19-16/h6,11,13,15-16H,4-5,7-10H2,1-3H3
InChIKeyVVFMFJABZBVRIL-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one (CID 123755519) is 3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one is CC1=CCC(C=C(C)C(=O)C2CCCO2)CC(C)C1.
What is the InChIKey of 3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one?
The InChIKey is VVFMFJABZBVRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-12-6-7-15(10-13(2)9-12)11-14(3)17(18)16-5-4-8-19-16/h6,11,13,15-16H,4-5,7-10H2,1-3H3.
What are the key properties of 3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one?
3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one has a molecular weight of 262.39 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylcyclohept-3-en-1-yl)-2-methyl-1-(oxolan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 123755519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).