2-but-3-ynyl-1,3,3-trimethylcyclohexene

C13H20 — CID 10997585

IUPAC2-but-3-ynyl-1,3,3-trimethylcyclohexene
SMILESC#CCCC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h1H,6-10H2,2-4H3
InChIKeyJBRYNRSTIDOSFA-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.93
Rot. Bonds2

About 2-but-3-ynyl-1,3,3-trimethylcyclohexene

2-but-3-ynyl-1,3,3-trimethylcyclohexene (PubChem CID 10997585) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 2-but-3-ynyl-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-but-3-ynyl-1,3,3-trimethylcyclohexene
PubChem CID10997585
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name2-but-3-ynyl-1,3,3-trimethylcyclohexene
SMILESC#CCCC1=C(C)CCCC1(C)C
InChIInChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h1H,6-10H2,2-4H3
InChIKeyJBRYNRSTIDOSFA-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,3-Tetramethylcyclohexene
CID 11287951
Cyclohexene, 2-butyl-1,3,3-trimethyl-
CID 596705
(E)-Buten-3-ynyl-2,6,6-trimethyl-1-cyclohexene
CID 5810088
2-Ethynyl-1,3,3-trimethylcyclohex-1-ene
CID 13296912
2-Ethyl-1,3,3-trimethylcyclohexene
CID 20315299
1,1,3-Trimethyl-2-propylcyclohexene
CID 21064414
1,2,3,3,6,6-Hexamethylcyclohex-1-ene
CID 13113738
1,3,3-trimethyl-2-[(E)-3-methylpent-2-en-4-ynyl]cyclohexene
CID 71502323
6-Ethynylspiro[4.5]dec-6-ene
CID 86647581
10-Ethynyl-9-methylspiro[4.5]dec-9-ene
CID 91169790
1,2,3,3,4,4-Hexamethylcyclohexene
CID 154385864
2-Hex-1-ynyl-1,3-dimethylcyclohexene
CID 134837051

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-but-3-ynyl-1,3,3-trimethylcyclohexene (CID 10997585) is 2-but-3-ynyl-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-but-3-ynyl-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-but-3-ynyl-1,3,3-trimethylcyclohexene is C#CCCC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-but-3-ynyl-1,3,3-trimethylcyclohexene?
The InChIKey is JBRYNRSTIDOSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h1H,6-10H2,2-4H3.
What are the key properties of 2-but-3-ynyl-1,3,3-trimethylcyclohexene?
2-but-3-ynyl-1,3,3-trimethylcyclohexene has a molecular weight of 176.30 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 10997585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).