4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane

C16H28OS — CID 20582809

IUPAC4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane
SMILESCC1=CCC(C(C)CC2OCCC(C)(C)S2)CC1
InChIInChI=1S/C16H28OS/c1-12-5-7-14(8-6-12)13(2)11-15-17-10-9-16(3,4)18-15/h5,13-15H,6-11H2,1-4H3
InChIKeyCYMABUVRSMTRNF-UHFFFAOYSA-N
MW268.47 g/mol
LogP5.02
Rot. Bonds3

About 4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane

4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane (PubChem CID 20582809) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is 4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane.

Molecular Properties

Compound Name4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane
PubChem CID20582809
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane
SMILESCC1=CCC(C(C)CC2OCCC(C)(C)S2)CC1
InChIInChI=1S/C16H28OS/c1-12-5-7-14(8-6-12)13(2)11-15-17-10-9-16(3,4)18-15/h5,13-15H,6-11H2,1-4H3
InChIKeyCYMABUVRSMTRNF-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane with MolForge

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Related Compounds

2-Methoxyhexahydrothiochromene
CID 129771889
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-Cyclohex-3-en-1-yl-6-methyl-1,3-oxathiane
CID 20514299
4-Methyl-2-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane
CID 20514304
6-Methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane
CID 20514313
4,4-Dimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-oxathiane
CID 20582808
3-Heptyl-4-(oct-2-enylsulfanylmethyl)oxolane
CID 57150197
4,4-dimethyl-2-[[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl]-1,3-oxathiane
CID 59061833
4-Cyclohex-3-en-1-yl-2,6-dimethyl-1,3-oxathiane
CID 70546085
2-Propan-2-yl-5-[3-(4-propan-2-ylcyclohex-3-en-1-yl)butylsulfanyl]oxane
CID 129183475
4-[(4,5-Dimethylthian-2-yl)methyl]-2-methyl-2,5-dihydrofuran
CID 141915055

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane?
The IUPAC name of 4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane (CID 20582809) is 4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane.
What is the SMILES notation for 4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane?
The canonical SMILES for 4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane is CC1=CCC(C(C)CC2OCCC(C)(C)S2)CC1.
What is the InChIKey of 4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane?
The InChIKey is CYMABUVRSMTRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS/c1-12-5-7-14(8-6-12)13(2)11-15-17-10-9-16(3,4)18-15/h5,13-15H,6-11H2,1-4H3.
What are the key properties of 4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane?
4,4-dimethyl-2-[2-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane has a molecular weight of 268.47 g/mol, XLogP of 5.02, 3 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-(4-methylcyclohex-3-en-1-yl)propyl]-1,3-oxathiane is sourced from PubChem (CID 20582809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).