2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one

C14H22O2 — CID 103446355

IUPAC2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C14H22O2/c1-11(2)13(15)12-6-9-16-14(10-12)7-4-3-5-8-14/h12H,1,3-10H2,2H3
InChIKeyLBRNXQCQCYNPPJ-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.26
Rot. Bonds2

About 2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one

2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one (PubChem CID 103446355) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one
PubChem CID103446355
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C14H22O2/c1-11(2)13(15)12-6-9-16-14(10-12)7-4-3-5-8-14/h12H,1,3-10H2,2H3
InChIKeyLBRNXQCQCYNPPJ-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(10Z)-10-(hydroxymethylidene)-8,8-dimethyl-3-oxaspiro[5.5]undecan-11-one
CID 71276398
Ethyl 2-(3-methylidene-2-oxocyclohexyl)acetate
CID 88984807
17-(6-Ethyl-3,4,5-trimethyloxan-2-yl)-2-methylheptadec-1-ene-3,10-dione
CID 89798413
3,3-Dimethyl-5-methylidene-2-oxabicyclo[2.2.2]octan-6-one
CID 118115472
2-Cyclohexyl-5-methoxypent-1-en-3-one
CID 122518622
(4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one
CID 122545541
(4S)-2,4-dimethyl-5-(oxolan-2-yl)pent-1-en-3-one
CID 122545542
(4S)-2,4-dimethyl-5-[(2R)-oxolan-2-yl]pent-1-en-3-one
CID 122545548
2-(6-Pentyloxan-3-yl)prop-2-enal
CID 134456986
2-Methyl-3-(oxan-4-yl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 140109830
2-Methyl-5-(oxan-4-yl)pent-1-en-3-one
CID 157267218
2-[(5-Acetyloxan-3-yl)methyl]-1-(oxan-4-yl)prop-2-en-1-one
CID 163432199

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one (CID 103446355) is 2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one is C=C(C)C(=O)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one?
The InChIKey is LBRNXQCQCYNPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-11(2)13(15)12-6-9-16-14(10-12)7-4-3-5-8-14/h12H,1,3-10H2,2H3.
What are the key properties of 2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one?
2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 103446355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).