(3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene

C13H24 — CID 142020116

IUPAC(3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene
SMILESCCC1=C(C(C)(C)C)CCC[C@@H]1C
InChIInChI=1S/C13H24/c1-6-11-10(2)8-7-9-12(11)13(3,4)5/h10H,6-9H2,1-5H3/t10-/m0/s1
InChIKeyDMGIKFDLWKRJCR-JTQLQIEISA-N
MW180.33 g/mol
LogP4.56
Rot. Bonds1

About (3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene

(3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene (PubChem CID 142020116) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is (3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene.

Molecular Properties

Compound Name(3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene
PubChem CID142020116
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name(3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene
SMILESCCC1=C(C(C)(C)C)CCC[C@@H]1C
InChIInChI=1S/C13H24/c1-6-11-10(2)8-7-9-12(11)13(3,4)5/h10H,6-9H2,1-5H3/t10-/m0/s1
InChIKeyDMGIKFDLWKRJCR-JTQLQIEISA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.56
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

ethane;2-ethyl-1-heptyl-3-methylcyclohexene;propane
CID 143434835
2,2-dimethylbutane;3-methylcyclohexan-1-one
CID 144733405
1-[(Z)-but-2-en-2-yl]-2-ethyl-3-methylcyclopentene
CID 178164613
3-chloro-2-ethyl-1-methylcyclohexene
CID 146174789
(3-tert-butyl-2-methylcyclohex-2-en-1-yl)oxy-dimethylsilane
CID 173150128
5-ethyl-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 57495738
1-cyclopropylidene-2-methylcyclopentane
CID 154517244
4-methyl-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62956816
1,3-dimethyl-2-propylcyclopentene
CID 143544281
1,2-dichloro-3-methylcyclohexene
CID 149081304
1-methyl-2-propan-2-ylidenecyclopentane
CID 57092492
N-ethyl-7-methyl-4,5,6,7-tetrahydro-1H-indazol-3-amine
CID 63047957

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene?
The IUPAC name of (3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene (CID 142020116) is (3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene.
What is the SMILES notation for (3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene?
The canonical SMILES for (3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene is CCC1=C(C(C)(C)C)CCC[C@@H]1C.
What is the InChIKey of (3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene?
The InChIKey is DMGIKFDLWKRJCR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24/c1-6-11-10(2)8-7-9-12(11)13(3,4)5/h10H,6-9H2,1-5H3/t10-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene?
(3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene has a molecular weight of 180.33 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-2-ethyl-3-methylcyclohexene is sourced from PubChem (CID 142020116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).