2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane

C12H20OS — CID 53423091

IUPAC2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane
SMILESCC(C)=CCCC(C)=CC1OCCS1
InChIInChI=1S/C12H20OS/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,9,12H,4,6-8H2,1-3H3
InChIKeyHMOWOIXFMXZXDA-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.77
Rot. Bonds4

About 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane

2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane (PubChem CID 53423091) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane.

Molecular Properties

Compound Name2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane
PubChem CID53423091
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane
SMILESCC(C)=CCCC(C)=CC1OCCS1
InChIInChI=1S/C12H20OS/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,9,12H,4,6-8H2,1-3H3
InChIKeyHMOWOIXFMXZXDA-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.77
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-[(1Z)-2,6-dimethylhepta-1,5-dienyl]oxirane
CID 11446544
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
2-[(1Z)-2,6-dimethylhepta-1,5-dienyl]-4-methyl-1,3-dioxolane
CID 71587623
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;2-methyloxaziridine
CID 20839770
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
(2Z,6E)-3-(1,3-dithiolan-2-yl)-2-fluoro-7,11-dimethyldodeca-2,6,10-trien-1-ol
CID 101027667
2-methyl-2-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-1,3-dioxolane
CID 77156345
(6E)-2,6-dimethylocta-2,6-diene
CID 5365898
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane?
The IUPAC name of 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane (CID 53423091) is 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane.
What is the SMILES notation for 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane?
The canonical SMILES for 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane is CC(C)=CCCC(C)=CC1OCCS1.
What is the InChIKey of 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane?
The InChIKey is HMOWOIXFMXZXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,9,12H,4,6-8H2,1-3H3.
What are the key properties of 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane?
2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane has a molecular weight of 212.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylhepta-1,5-dienyl)-1,3-oxathiolane is sourced from PubChem (CID 53423091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).