4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane

C15H26OS — CID 20582807

IUPAC4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane
SMILESCC1=CCC(CC2OCCC(C)(C)S2)C1(C)C
InChIInChI=1S/C15H26OS/c1-11-6-7-12(15(11,4)5)10-13-16-9-8-14(2,3)17-13/h6,12-13H,7-10H2,1-5H3
InChIKeyMSYCRWSIDHPIRU-UHFFFAOYSA-N
MW254.44 g/mol
LogP4.63
Rot. Bonds2

About 4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane

4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane (PubChem CID 20582807) has the molecular formula C15H26OS and a molecular weight of 254.44 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane
PubChem CID20582807
Molecular FormulaC15H26OS
Molecular Weight254.44 g/mol
Exact Mass254.17
IUPAC Name4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane
SMILESCC1=CCC(CC2OCCC(C)(C)S2)C1(C)C
InChIInChI=1S/C15H26OS/c1-11-6-7-12(15(11,4)5)10-13-16-9-8-14(2,3)17-13/h6,12-13H,7-10H2,1-5H3
InChIKeyMSYCRWSIDHPIRU-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 54.63
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

3-(Ethylthio)-3-methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)-4-pentenal diethyl monothioacetal
CID 129878636
(3S)-3-[(1R)-1,3,5-trimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]-1,4-oxathiane
CID 11333835
2-(2,4-Dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane
CID 18539811
2,6-Dimethyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane
CID 20514296
4-Methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane
CID 20514304
4,4-Dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane
CID 20582808
4,4-Dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane
CID 20582809
4,4-dimethyl-2-[[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl]-1,3-oxathiane
CID 59061833
4-Tert-butylcyclopentene;4-tert-butyloxane;3-tert-butylthiolane
CID 157261746
1-(2,2-Dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane
CID 161319509
2-(2,6-Dimethylhept-5-enyl)-1,3-oxathiolane
CID 11206674
2-[(2S)-2,6-dimethylhept-5-enyl]-1,3-oxathiolane
CID 11241364

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane?
The IUPAC name of 4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane (CID 20582807) is 4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane.
What is the SMILES notation for 4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane?
The canonical SMILES for 4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane is CC1=CCC(CC2OCCC(C)(C)S2)C1(C)C.
What is the InChIKey of 4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane?
The InChIKey is MSYCRWSIDHPIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26OS/c1-11-6-7-12(15(11,4)5)10-13-16-9-8-14(2,3)17-13/h6,12-13H,7-10H2,1-5H3.
What are the key properties of 4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane?
4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane has a molecular weight of 254.44 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane is sourced from PubChem (CID 20582807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).