1,3,3-trimethyl-2-propylcyclohexene

C12H22 — CID 21064414

IUPAC1,3,3-trimethyl-2-propylcyclohexene
SMILESCCCC1=C(C)CCCC1(C)C
InChIInChI=1S/C12H22/c1-5-7-11-10(2)8-6-9-12(11,3)4/h5-9H2,1-4H3
InChIKeySBCULWNGQDYDPZ-UHFFFAOYSA-N
MW166.31 g/mol
LogP4.31
Rot. Bonds2

About 1,3,3-trimethyl-2-propylcyclohexene

1,3,3-trimethyl-2-propylcyclohexene (PubChem CID 21064414) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-propylcyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-propylcyclohexene
PubChem CID21064414
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name1,3,3-trimethyl-2-propylcyclohexene
SMILESCCCC1=C(C)CCCC1(C)C
InChIInChI=1S/C12H22/c1-5-7-11-10(2)8-6-9-12(11,3)4/h5-9H2,1-4H3
InChIKeySBCULWNGQDYDPZ-UHFFFAOYSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexene, trimethyl-
CID 79032
(S)-beta-Macrocarpene
CID 49859620
Cyclohexene, 1-(1,1-dimethylethyl)-
CID 137926
1,3,3-Trimethylcyclohexene
CID 3013896
Pseudowiddrene
CID 15409431
4,7(11)-Selinadiene
CID 23425324
1,3,3-Trimethyl-2-vinyl-1-cyclohexene
CID 584957
1,2,4,4-Tetramethylcyclopentene
CID 144123
Isobazzanene
CID 14830703
(-)-alpha-Chamigrene
CID 442351
Npc310951
CID 519725
1-Menthene
CID 25445

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-propylcyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-propylcyclohexene (CID 21064414) is 1,3,3-trimethyl-2-propylcyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-propylcyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-propylcyclohexene is CCCC1=C(C)CCCC1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-propylcyclohexene?
The InChIKey is SBCULWNGQDYDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-5-7-11-10(2)8-6-9-12(11,3)4/h5-9H2,1-4H3.
What are the key properties of 1,3,3-trimethyl-2-propylcyclohexene?
1,3,3-trimethyl-2-propylcyclohexene has a molecular weight of 166.31 g/mol, XLogP of 4.31, 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-2-propylcyclohexene is sourced from PubChem (CID 21064414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).