cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone

C17H24O2 — CID 71124024

IUPACcyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone
SMILESCC1(C)COC2CCC(C(=O)C3C=CCCC3)=CC21
InChIInChI=1S/C17H24O2/c1-17(2)11-19-15-9-8-13(10-14(15)17)16(18)12-6-4-3-5-7-12/h4,6,10,12,14-15H,3,5,7-9,11H2,1-2H3
InChIKeyQLLIWBJYKZXLOX-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.67
Rot. Bonds2

About cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone

cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone (PubChem CID 71124024) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Namecyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone
PubChem CID71124024
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Namecyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone
SMILESCC1(C)COC2CCC(C(=O)C3C=CCCC3)=CC21
InChIInChI=1S/C17H24O2/c1-17(2)11-19-15-9-8-13(10-14(15)17)16(18)12-6-4-3-5-7-12/h4,6,10,12,14-15H,3,5,7-9,11H2,1-2H3
InChIKeyQLLIWBJYKZXLOX-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

di(cyclohex-2-en-1-yl)methanone
CID 12625750
N-(1-methylcyclopropyl)cyclohex-2-ene-1-carboxamide
CID 130615147
CID 173230696
CID 173230696
cyclohex-2-ene-1-carboxylate
CID 21218503
alumane;cyclohex-2-ene-1-carboxylic acid
CID 173230504
2-chloro-1-cyclohex-2-en-1-ylethanone
CID 141466272
cyclohept-2-ene-1-carboxylic acid
CID 10606834
N-ethylcyclohex-2-ene-1-carboxamide
CID 130738610
2,2-dichloro-1-cyclohex-2-en-1-ylethanone
CID 57016024
(2E,4E)-1,6-di(cyclohex-2-en-1-yl)hexa-2,4-diene-1,6-dione
CID 102390759
(1S,4R,5S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11461099
(4R,5S,7S)-4-(2-chloroethyl)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-7-hydroxy-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptan-3-one
CID 143558539

Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone?
The IUPAC name of cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone (CID 71124024) is cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone.
What is the SMILES notation for cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone?
The canonical SMILES for cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone is CC1(C)COC2CCC(C(=O)C3C=CCCC3)=CC21.
What is the InChIKey of cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone?
The InChIKey is QLLIWBJYKZXLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-17(2)11-19-15-9-8-13(10-14(15)17)16(18)12-6-4-3-5-7-12/h4,6,10,12,14-15H,3,5,7-9,11H2,1-2H3.
What are the key properties of cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone?
cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone has a molecular weight of 260.38 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yl-(3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 71124024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).