2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane

C12H22OS — CID 11206674

IUPAC2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane
SMILESCC(C)=CCCC(C)CC1OCCS1
InChIInChI=1S/C12H22OS/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,11-12H,4,6-9H2,1-3H3
InChIKeyXZYVRGGEKPUZQV-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.85
Rot. Bonds5

About 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane

2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane (PubChem CID 11206674) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane.

Molecular Properties

Compound Name2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane
PubChem CID11206674
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane
SMILESCC(C)=CCCC(C)CC1OCCS1
InChIInChI=1S/C12H22OS/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,11-12H,4,6-9H2,1-3H3
InChIKeyXZYVRGGEKPUZQV-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.85
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

2-(2,4-Dimethylcyclohex-3-en-1-yl)-4,4-dimethyl-1,3-oxathiane
CID 18539811
4,4-Dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane
CID 20582808
(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
CID 57240776
4,4-dimethyl-2-[[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl]-1,3-oxathiane
CID 59061833
4-Methoxy-2-methyl-2-(4-methylpent-3-enyl)thietane
CID 118437142
2-(2-ethoxyethyl)-2-methyl-5-propan-2-yl-3H-thiophene
CID 123185657
1-(1-Butylsulfanylethoxy)-4-methylcyclopentene
CID 145634568
2-[(2S)-2,6-dimethylhept-5-enyl]-1,3-oxathiolane
CID 11241364
2-(2,6-Dimethylhept-5-enyl)-1,3-oxathiolan-5-one
CID 14364527
4,4-Dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane
CID 20582807
2-(2,4-Dimethylpent-3-enyl)-2-methyl-1,3-oxathiolane
CID 101224001
2-(3,7-Dimethyloct-6-enyl)-1,3-oxathiolane
CID 101267568

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane?
The IUPAC name of 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane (CID 11206674) is 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane.
What is the SMILES notation for 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane?
The canonical SMILES for 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane is CC(C)=CCCC(C)CC1OCCS1.
What is the InChIKey of 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane?
The InChIKey is XZYVRGGEKPUZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,11-12H,4,6-9H2,1-3H3.
What are the key properties of 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane?
2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane has a molecular weight of 214.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylhept-5-enyl)-1,3-oxathiolane is sourced from PubChem (CID 11206674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).