5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene

C10H12O — CID 143511579

IUPAC5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene
SMILESC#CC1(C)C=CC(OC)=CC1
InChIInChI=1S/C10H12O/c1-4-10(2)7-5-9(11-3)6-8-10/h1,5-7H,8H2,2-3H3
InChIKeyOAJLIWQSDSBWPY-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.12
Rot. Bonds1

About 5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene

5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene (PubChem CID 143511579) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene
PubChem CID143511579
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene
SMILESC#CC1(C)C=CC(OC)=CC1
InChIInChI=1S/C10H12O/c1-4-10(2)7-5-9(11-3)6-8-10/h1,5-7H,8H2,2-3H3
InChIKeyOAJLIWQSDSBWPY-UHFFFAOYSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-(methoxymethyl)-5-methylcyclohexa-1,3-diene
CID 118295543
2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene
CID 129146561
1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 130655617
2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene
CID 175902304
2,5-dimethoxy-5-nitrocyclohexa-1,3-diene
CID 154632497
5-bromo-2-(4-bromo-4-methylcyclohexa-1,5-dien-1-yl)oxy-5-methylcyclohexa-1,3-diene
CID 174376468
carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one
CID 10881734
5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile
CID 70618019
ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate
CID 67121015
(1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde
CID 97050123
1-[(1R)-1,4-dimethoxycyclohexa-2,4-dien-1-yl]-4,5-dimethoxy-2-(methoxymethyl)benzene
CID 101495739
carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one
CID 11759383

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene?
The IUPAC name of 5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene (CID 143511579) is 5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene is C#CC1(C)C=CC(OC)=CC1.
What is the InChIKey of 5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene?
The InChIKey is OAJLIWQSDSBWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-4-10(2)7-5-9(11-3)6-8-10/h1,5-7H,8H2,2-3H3.
What are the key properties of 5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene?
5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene has a molecular weight of 148.20 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 143511579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).