3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene

C11H12 — CID 13407058

IUPAC3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene
SMILESC#CCC1(C)C=CC(=C)C=C1
InChIInChI=1S/C11H12/c1-4-7-11(3)8-5-10(2)6-9-11/h1,5-6,8-9H,2,7H2,3H3
InChIKeyRRHGGNNIUISCBZ-UHFFFAOYSA-N
MW144.22 g/mol
LogP2.70
Rot. Bonds1

About 3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene

3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene (PubChem CID 13407058) has the molecular formula C11H12 and a molecular weight of 144.22 g/mol. Its IUPAC name is 3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene
PubChem CID13407058
Molecular FormulaC11H12
Molecular Weight144.22 g/mol
Exact Mass144.09
IUPAC Name3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene
SMILESC#CCC1(C)C=CC(=C)C=C1
InChIInChI=1S/C11H12/c1-4-7-11(3)8-5-10(2)6-9-11/h1,5-6,8-9H,2,7H2,3H3
InChIKeyRRHGGNNIUISCBZ-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-5-prop-1-enylcyclohexa-1,3-diene
CID 86041546
5,5-Dimethyl-1,3-cyclohexadiene
CID 10877069
Lithium, [4-(1,1-dimethylethyl)phenyl]-
CID 10931508
2,6,6-Trimethyl-1,3-cyclohexadiene
CID 10898711
3-Methylene-1,6,6-trimethyl-1,4-cyclohexadiene
CID 13354249
6-t-Butyl-2,2,9,9-tetramethyl-3,5-decadien-7-yne
CID 545422
1-[(E)-but-1-en-3-ynyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 134973645
1-Ethinylcyclohexa-1,3-diene
CID 10944644
1,3-Cyclohexadiene, 5-ethynyl-
CID 12291486
4-t-Butylbismabenzene
CID 13031304
2-Tert-butylcyclohexa-1,3-diene
CID 14159691
p-Divinylstyrol
CID 17864056

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene?
The IUPAC name of 3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene (CID 13407058) is 3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene.
What is the SMILES notation for 3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene?
The canonical SMILES for 3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene is C#CCC1(C)C=CC(=C)C=C1.
What is the InChIKey of 3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene?
The InChIKey is RRHGGNNIUISCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12/c1-4-7-11(3)8-5-10(2)6-9-11/h1,5-6,8-9H,2,7H2,3H3.
What are the key properties of 3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene?
3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene has a molecular weight of 144.22 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-methylidene-3-prop-2-ynylcyclohexa-1,4-diene is sourced from PubChem (CID 13407058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).