2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene

C13H18O — CID 175902304

IUPAC2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene
SMILESCC=CC1(C=CC)C=CC(OC)=CC1
InChIInChI=1S/C13H18O/c1-4-8-13(9-5-2)10-6-12(14-3)7-11-13/h4-10H,11H2,1-3H3
InChIKeyIAJWEMIRFNTAPT-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.62
Rot. Bonds3

About 2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene

2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene (PubChem CID 175902304) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene
PubChem CID175902304
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene
SMILESCC=CC1(C=CC)C=CC(OC)=CC1
InChIInChI=1S/C13H18O/c1-4-8-13(9-5-2)10-6-12(14-3)7-11-13/h4-10H,11H2,1-3H3
InChIKeyIAJWEMIRFNTAPT-UHFFFAOYSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-methyl-5-propan-2-ylcyclohexa-1,3-diene
CID 129146561
5-ethynyl-2-methoxy-5-methylcyclohexa-1,3-diene
CID 143511579
2-methoxy-5-(methoxymethyl)-5-methylcyclohexa-1,3-diene
CID 118295543
1-hydroxy-4-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 130655617
ethyl 3-(1,4-dimethoxycyclohexa-2,4-dien-1-yl)prop-2-enoate
CID 67121015
2,5-dimethoxy-5-nitrocyclohexa-1,3-diene
CID 154632497
(1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde
CID 97050123
carbon monoxide;iron;8-methoxy-1-oxaspiro[4.5]deca-6,8-dien-2-one
CID 10881734
4-methoxy-1-prop-1-enylcyclohexa-3,5-diene-1,3-diamine
CID 174305867
carbon monoxide;iron;9-methoxy-2-azaspiro[5.5]undeca-8,10-dien-1-one
CID 11759383
1-[(1R)-1,4-dimethoxycyclohexa-2,4-dien-1-yl]-4,5-dimethoxy-2-(methoxymethyl)benzene
CID 101495739
4-prop-1-enylcyclohexa-1,5-diene-1,4-diol
CID 66591586

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene?
The IUPAC name of 2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene (CID 175902304) is 2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene is CC=CC1(C=CC)C=CC(OC)=CC1.
What is the InChIKey of 2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene?
The InChIKey is IAJWEMIRFNTAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-4-8-13(9-5-2)10-6-12(14-3)7-11-13/h4-10H,11H2,1-3H3.
What are the key properties of 2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene?
2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene has a molecular weight of 190.29 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5,5-bis(prop-1-enyl)cyclohexa-1,3-diene is sourced from PubChem (CID 175902304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).