2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane

C13H24OS — CID 101267568

IUPAC2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane
SMILESCC(C)=CCCC(C)CCC1OCCS1
InChIInChI=1S/C13H24OS/c1-11(2)5-4-6-12(3)7-8-13-14-9-10-15-13/h5,12-13H,4,6-10H2,1-3H3
InChIKeyMBARHLUXIPKPQX-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.24
Rot. Bonds6

About 2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane

2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane (PubChem CID 101267568) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane.

Molecular Properties

Compound Name2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane
PubChem CID101267568
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane
SMILESCC(C)=CCCC(C)CCC1OCCS1
InChIInChI=1S/C13H24OS/c1-11(2)5-4-6-12(3)7-8-13-14-9-10-15-13/h5,12-13H,4,6-10H2,1-3H3
InChIKeyMBARHLUXIPKPQX-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.24
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
4,4-Dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane
CID 20582809
3-Heptyl-4-(oct-2-enylsulfanylmethyl)oxolane
CID 57150197
(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
CID 57240776
3-Heptyl-4-(2-hex-3-enoxyethyl)thiolane
CID 57278974
4,4-dimethyl-2-[[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl]-1,3-oxathiane
CID 59061833
2-[2-(2-Methylsulfanylethyl)hex-4-enyl]oxolane
CID 70455939
2-[2-(2-Methylsulfanylethyl)hex-3-enyl]oxolane
CID 70455942
2-(2-Ethylhexoxymethyl)-2,3-dihydrothiophene
CID 91365829
4-Methoxy-2-methyl-2-(4-methylpent-3-enyl)thietane
CID 118437142
(2S)-5-(2-butoxyethyl)-2-[(E)-7-butoxy-5-methylhept-3-en-4-yl]-3-ethenyl-2,3-dihydrothiophene
CID 126516261

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane?
The IUPAC name of 2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane (CID 101267568) is 2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane.
What is the SMILES notation for 2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane?
The canonical SMILES for 2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane is CC(C)=CCCC(C)CCC1OCCS1.
What is the InChIKey of 2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane?
The InChIKey is MBARHLUXIPKPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-11(2)5-4-6-12(3)7-8-13-14-9-10-15-13/h5,12-13H,4,6-10H2,1-3H3.
What are the key properties of 2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane?
2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane has a molecular weight of 228.40 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyloct-6-enyl)-1,3-oxathiolane is sourced from PubChem (CID 101267568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).