2-but-3-enyl-1,1,3-trimethylcyclohexane

C13H24 — CID 91050583

IUPAC2-but-3-enyl-1,1,3-trimethylcyclohexane
SMILESC=CCCC1C(C)CCCC1(C)C
InChIInChI=1S/C13H24/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5,11-12H,1,6-10H2,2-4H3
InChIKeyASSYJPVFDADWPE-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.41
Rot. Bonds3

About 2-but-3-enyl-1,1,3-trimethylcyclohexane

2-but-3-enyl-1,1,3-trimethylcyclohexane (PubChem CID 91050583) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 2-but-3-enyl-1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Name2-but-3-enyl-1,1,3-trimethylcyclohexane
PubChem CID91050583
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name2-but-3-enyl-1,1,3-trimethylcyclohexane
SMILESC=CCCC1C(C)CCCC1(C)C
InChIInChI=1S/C13H24/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5,11-12H,1,6-10H2,2-4H3
InChIKeyASSYJPVFDADWPE-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.41
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

propan-1-ol;1,1,3-trimethyl-2-propylcyclohexane
CID 67220237
cis-(2S,3R)-2-[(E)-but-2-enyl]-1,1,3-trimethylcyclohexane
CID 173431731
but-1-ene;1,1,2,3-tetramethylcyclohexane
CID 142112432
(2R)-2-hexa-1,5-dien-2-yl-1,1,3-trimethylcyclohexane
CID 144781203
cis-(2R,3S)-1,1,3-trimethyl-2-[(3S,7R,12S,16S)-3,7,12,16-tetramethyl-18-[(1R,6S)-2,2,6-trimethylcyclohexyl]octadecyl]cyclohexane
CID 162940926
2-(3,7-dimethylnonyl)-1,1,3-trimethylcyclohexane
CID 71374334
1-[(1S)-2,2,6-trimethylcyclohexyl]heptan-3-ol;1-(2,2,6-trimethylcyclohexyl)heptan-3-ol
CID 157202478
1,1,3-trimethyl-2-propylcyclopentane
CID 154529227
[(1R,6S)-2,2,6-trimethylcyclohexyl]methanesulfonyl fluoride
CID 54229539
(E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal
CID 142322386
(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 57219615
5-methyl-5-[2-(2,2,6-trimethylcyclohexyl)ethyl]oxolan-2-one
CID 177002568

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-1,1,3-trimethylcyclohexane?
The IUPAC name of 2-but-3-enyl-1,1,3-trimethylcyclohexane (CID 91050583) is 2-but-3-enyl-1,1,3-trimethylcyclohexane.
What is the SMILES notation for 2-but-3-enyl-1,1,3-trimethylcyclohexane?
The canonical SMILES for 2-but-3-enyl-1,1,3-trimethylcyclohexane is C=CCCC1C(C)CCCC1(C)C.
What is the InChIKey of 2-but-3-enyl-1,1,3-trimethylcyclohexane?
The InChIKey is ASSYJPVFDADWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5,11-12H,1,6-10H2,2-4H3.
What are the key properties of 2-but-3-enyl-1,1,3-trimethylcyclohexane?
2-but-3-enyl-1,1,3-trimethylcyclohexane has a molecular weight of 180.33 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-1,1,3-trimethylcyclohexane is sourced from PubChem (CID 91050583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).