1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene

C14H20 — CID 12546029

IUPAC1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene
SMILESC=C(C)C#CC1=C(C)CCCC1(C)C
InChIInChI=1S/C14H20/c1-11(2)8-9-13-12(3)7-6-10-14(13,4)5/h1,6-7,10H2,2-5H3
InChIKeyJYGOGLSEGMNTOW-UHFFFAOYSA-N
MW188.31 g/mol
LogP4.09
Rot. Bonds

About 1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene

1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene (PubChem CID 12546029) has the molecular formula C14H20 and a molecular weight of 188.31 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene
PubChem CID12546029
Molecular FormulaC14H20
Molecular Weight188.31 g/mol
Exact Mass188.16
IUPAC Name1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene
SMILESC=C(C)C#CC1=C(C)CCCC1(C)C
InChIInChI=1S/C14H20/c1-11(2)8-9-13-12(3)7-6-10-14(13,4)5/h1,6-7,10H2,2-5H3
InChIKeyJYGOGLSEGMNTOW-UHFFFAOYSA-N
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene (CID 12546029) is 1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene is C=C(C)C#CC1=C(C)CCCC1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene?
The InChIKey is JYGOGLSEGMNTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20/c1-11(2)8-9-13-12(3)7-6-10-14(13,4)5/h1,6-7,10H2,2-5H3.
What are the key properties of 1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene?
1,3,3-trimethyl-2-(3-methylbut-3-en-1-ynyl)cyclohexene has a molecular weight of 188.31 g/mol, XLogP of 4.09, 0 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-(3-methylbut-3-en-1-ynyl)cyclohexene is sourced from PubChem (CID 12546029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).