3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one

C16H22O2 — CID 134853655

IUPAC3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one
SMILESC=C(C)C1OC12CCCC(C1=CC(=O)CCC1)C2
InChIInChI=1S/C16H22O2/c1-11(2)15-16(18-15)8-4-6-13(10-16)12-5-3-7-14(17)9-12/h9,13,15H,1,3-8,10H2,2H3
InChIKeyLDQPJXGITFADFH-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.57
Rot. Bonds2

About 3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one

3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one (PubChem CID 134853655) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one
PubChem CID134853655
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one
SMILESC=C(C)C1OC12CCCC(C1=CC(=O)CCC1)C2
InChIInChI=1S/C16H22O2/c1-11(2)15-16(18-15)8-4-6-13(10-16)12-5-3-7-14(17)9-12/h9,13,15H,1,3-8,10H2,2H3
InChIKeyLDQPJXGITFADFH-UHFFFAOYSA-N
XLogP3.57
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3,3-Dimethyloxiranyl)-1-methylenepropyl]-2-methyl-2-cyclohexen-1-one
CID 14191344
4-[(3,3-Dimethyloxiran-2-yl)methyl]-3-(methoxymethyl)cyclohex-2-en-1-one
CID 317040
5,5-Dimethyl-3-(3-methyl-oxiran-2-yl)-cyclohex-2-enone
CID 565952
9-Isopropyl-6-methyl-9,10-epoxybicyclo[4.4.0]dec-1-en-3-one
CID 613203
(1aR,3R,3aS,7bS)-7b-methyl-3-prop-1-en-2-yl-1a,2,3,3a,4,5-hexahydronaphtho[1,2-b]oxiren-6-one
CID 10036333
3-(3,3-Dimethyloxiran-2-yl)-5,5-dimethylcyclohex-2-en-1-one
CID 131859313
4-(4-Methylpentyl)-1-oxaspiro[2.5]oct-4-en-6-one
CID 19034353
2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-4,4a,5,8a-tetrahydro-3H-chromen-6-one
CID 11304495
8-methoxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 12958081
(1aS,3aS,7bR)-2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one
CID 25104874
Cyclohexen-1-yl-(1-ethoxy-3-methylcyclohexyl)methanone
CID 113860344
2,3,3a,4,5,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-6-one
CID 130031758

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one (CID 134853655) is 3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one is C=C(C)C1OC12CCCC(C1=CC(=O)CCC1)C2.
What is the InChIKey of 3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one?
The InChIKey is LDQPJXGITFADFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)15-16(18-15)8-4-6-13(10-16)12-5-3-7-14(17)9-12/h9,13,15H,1,3-8,10H2,2H3.
What are the key properties of 3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one?
3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-1-en-2-yl-1-oxaspiro[2.5]octan-5-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 134853655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).