1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene

C15H28 — CID 174872220

IUPAC1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene
SMILESCC1=CC(C)(C)CC(C(C)C)(C(C)C)C1
InChIInChI=1S/C15H28/c1-11(2)15(12(3)4)9-13(5)8-14(6,7)10-15/h8,11-12H,9-10H2,1-7H3
InChIKeyKYTSUJQTTFRPEV-UHFFFAOYSA-N
MW208.39 g/mol
LogP5.05
Rot. Bonds2

About 1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene

1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene (PubChem CID 174872220) has the molecular formula C15H28 and a molecular weight of 208.39 g/mol. Its IUPAC name is 1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene
PubChem CID174872220
Molecular FormulaC15H28
Molecular Weight208.39 g/mol
Exact Mass208.22
IUPAC Name1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene
SMILESCC1=CC(C)(C)CC(C(C)C)(C(C)C)C1
InChIInChI=1S/C15H28/c1-11(2)15(12(3)4)9-13(5)8-14(6,7)10-15/h8,11-12H,9-10H2,1-7H3
InChIKeyKYTSUJQTTFRPEV-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500208.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene?
The IUPAC name of 1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene (CID 174872220) is 1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene is CC1=CC(C)(C)CC(C(C)C)(C(C)C)C1.
What is the InChIKey of 1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene?
The InChIKey is KYTSUJQTTFRPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28/c1-11(2)15(12(3)4)9-13(5)8-14(6,7)10-15/h8,11-12H,9-10H2,1-7H3.
What are the key properties of 1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene?
1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene has a molecular weight of 208.39 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-5,5-di(propan-2-yl)cyclohexene is sourced from PubChem (CID 174872220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).