(5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one

C14H22O2 — CID 56930376

IUPAC(5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one
SMILESC=C1COC(=O)[C@@]12CCC[C@@H](CCCC)C2
InChIInChI=1S/C14H22O2/c1-3-4-6-12-7-5-8-14(9-12)11(2)10-16-13(14)15/h12H,2-10H2,1H3/t12-,14-/m1/s1
InChIKeyUAWSMCVLTLNLMS-TZMCWYRMSA-N
MW222.33 g/mol
LogP3.47
Rot. Bonds3

About (5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one

(5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one (PubChem CID 56930376) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one
PubChem CID56930376
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one
SMILESC=C1COC(=O)[C@@]12CCC[C@@H](CCCC)C2
InChIInChI=1S/C14H22O2/c1-3-4-6-12-7-5-8-14(9-12)11(2)10-16-13(14)15/h12H,2-10H2,1H3/t12-,14-/m1/s1
InChIKeyUAWSMCVLTLNLMS-TZMCWYRMSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.47
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

8-methyl-4-methylidene-2-oxaspiro[4.5]decan-1-one
CID 102244727
9-butyl-2-oxaspiro[4.4]nonane-1,3-dione
CID 121016385
1-(3-butyl-1-methylcyclohexyl)ethanamine
CID 167255751
3,8-dibutyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 13436243
8-butyl-4-methyl-1-oxaspiro[4.5]decan-2-one
CID 139533961
4-pentadecyloxepan-2-one
CID 132822140
1-butyl-4-(2-cyclopentylethyl)cyclohexane
CID 157379859
6-dodecyloxepan-2-one
CID 141057550
5-heptyl-1-methylbicyclo[5.1.0]octane
CID 143295924
(5R)-5-butyloxepan-2-one
CID 71354172
(5S)-5-butyloxepan-2-one
CID 100982091
ethene;pentylcyclopentane
CID 145442606

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of (5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one (CID 56930376) is (5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for (5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for (5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one is C=C1COC(=O)[C@@]12CCC[C@@H](CCCC)C2.
What is the InChIKey of (5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one?
The InChIKey is UAWSMCVLTLNLMS-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-4-6-12-7-5-8-14(9-12)11(2)10-16-13(14)15/h12H,2-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of (5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one?
(5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-7-butyl-4-methylidene-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 56930376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).