1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane

C29H56OS — CID 161319509

IUPAC1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane
SMILESCC(C)(C)CC1=CCCC1.CC(C)(C)CC1CCOCC1.CC(C)(C)CC1CCSC1
InChIInChI=1S/C10H20O.C10H18.C9H18S/c1-10(2,3)8-9-4-6-11-7-5-9;1-10(2,3)8-9-6-4-5-7-9;1-9(2,3)6-8-4-5-10-7-8/h9H,4-8H2,1-3H3;6H,4-5,7-8H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyVJYLFGJTANEPBR-UHFFFAOYSA-N
MW452.83 g/mol
LogP9.56
Rot. Bonds3

About 1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane

1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane (PubChem CID 161319509) has the molecular formula C29H56OS and a molecular weight of 452.83 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane
PubChem CID161319509
Molecular FormulaC29H56OS
Molecular Weight452.83 g/mol
Exact Mass452.41
IUPAC Name1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane
SMILESCC(C)(C)CC1=CCCC1.CC(C)(C)CC1CCOCC1.CC(C)(C)CC1CCSC1
InChIInChI=1S/C10H20O.C10H18.C9H18S/c1-10(2,3)8-9-4-6-11-7-5-9;1-10(2,3)8-9-6-4-5-7-9;1-9(2,3)6-8-4-5-10-7-8/h9H,4-8H2,1-3H3;6H,4-5,7-8H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyVJYLFGJTANEPBR-UHFFFAOYSA-N
XLogP9.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.83
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Dimethyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,3-oxathiane
CID 20514296
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
4,4-Dimethyl-2-[(2,2,3-trimethylcyclopent-3-en-1-yl)methyl]-1,3-oxathiane
CID 20582807

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane?
The IUPAC name of 1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane (CID 161319509) is 1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane.
What is the SMILES notation for 1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane?
The canonical SMILES for 1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane is CC(C)(C)CC1=CCCC1.CC(C)(C)CC1CCOCC1.CC(C)(C)CC1CCSC1.
What is the InChIKey of 1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane?
The InChIKey is VJYLFGJTANEPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C10H18.C9H18S/c1-10(2,3)8-9-4-6-11-7-5-9;1-10(2,3)8-9-6-4-5-7-9;1-9(2,3)6-8-4-5-10-7-8/h9H,4-8H2,1-3H3;6H,4-5,7-8H2,1-3H3;8H,4-7H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane?
1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane has a molecular weight of 452.83 g/mol, XLogP of 9.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)cyclopentene;4-(2,2-dimethylpropyl)oxane;3-(2,2-dimethylpropyl)thiolane is sourced from PubChem (CID 161319509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).