(3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one

C17H26O2 — CID 134966865

IUPAC(3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one
SMILESO=C1O[C@H](C=C2CCCCC2)CCC12CCCCC2
InChIInChI=1S/C17H26O2/c18-16-17(10-5-2-6-11-17)12-9-15(19-16)13-14-7-3-1-4-8-14/h13,15H,1-12H2/t15-/m0/s1
InChIKeyIMHAUTROFJPETI-HNNXBMFYSA-N
MW262.39 g/mol
LogP4.53
Rot. Bonds1

About (3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one

(3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one (PubChem CID 134966865) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one
PubChem CID134966865
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one
SMILESO=C1O[C@H](C=C2CCCCC2)CCC12CCCCC2
InChIInChI=1S/C17H26O2/c18-16-17(10-5-2-6-11-17)12-9-15(19-16)13-14-7-3-1-4-8-14/h13,15H,1-12H2/t15-/m0/s1
InChIKeyIMHAUTROFJPETI-HNNXBMFYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.53
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

(5S)-5-(cyclooctylidenemethyl)-3,3-bis(4-methoxyphenyl)oxolan-2-one
CID 122390131
(4Z)-4-(1-oxaspiro[4.4]nonan-2-ylmethylidene)azepane
CID 102902833
spiro[13.14]octacosan-28-one
CID 12738452
3-(bromomethyl)-2-oxaspiro[4.5]decan-1-one
CID 59051963
17-methylidenespiro[2.14]heptadecane
CID 166443518
3-(2-bromoethyl)-2-oxaspiro[4.5]decan-1-one
CID 142436847
2-(cyclohexylidenemethyl)-4-methyl-5-methylidene-1,3-dioxolane
CID 11287019
9-azaspiro[6.10]heptadecane-8,10-dione
CID 69440147
8,11,15,18-tetrazaspiro[5.13]nonadecan-5-one
CID 101251963
7-[1-(7-oxoazepane-2-carbonyl)cyclohexanecarbonyl]azepan-2-one
CID 140687627
(3Z)-3-[(5,5-dimethyloxolan-2-yl)methylidene]cyclohexan-1-amine
CID 116525441
(9'E)-4-(cyclobutylidenemethyl)-9'-(cyclodecylmethylidene)spiro[cycloheptane-1,3'-tricyclo[5.3.0.02,6]dec-1-ene]
CID 163804615

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one?
The IUPAC name of (3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one (CID 134966865) is (3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one.
What is the SMILES notation for (3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one?
The canonical SMILES for (3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one is O=C1O[C@H](C=C2CCCCC2)CCC12CCCCC2.
What is the InChIKey of (3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one?
The InChIKey is IMHAUTROFJPETI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26O2/c18-16-17(10-5-2-6-11-17)12-9-15(19-16)13-14-7-3-1-4-8-14/h13,15H,1-12H2/t15-/m0/s1.
What are the key properties of (3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one?
(3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one has a molecular weight of 262.39 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclohexylidenemethyl)-2-oxaspiro[5.5]undecan-1-one is sourced from PubChem (CID 134966865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).