2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene

C11H14O — CID 89423614

IUPAC2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene
SMILESC=C/C=C/C1=CCC(OC)C=C1
InChIInChI=1S/C11H14O/c1-3-4-5-10-6-8-11(12-2)9-7-10/h3-8,11H,1,9H2,2H3/b5-4+
InChIKeyYRCCILHFZTWRSQ-SNAWJCMRSA-N
MW162.23 g/mol
LogP2.63
Rot. Bonds3

About 2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene

2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene (PubChem CID 89423614) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene
PubChem CID89423614
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene
SMILESC=C/C=C/C1=CCC(OC)C=C1
InChIInChI=1S/C11H14O/c1-3-4-5-10-6-8-11(12-2)9-7-10/h3-8,11H,1,9H2,2H3/b5-4+
InChIKeyYRCCILHFZTWRSQ-SNAWJCMRSA-N
XLogP2.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene (CID 89423614) is 2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene is C=C/C=C/C1=CCC(OC)C=C1.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene?
The InChIKey is YRCCILHFZTWRSQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H14O/c1-3-4-5-10-6-8-11(12-2)9-7-10/h3-8,11H,1,9H2,2H3/b5-4+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene?
2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene has a molecular weight of 162.23 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-buta-1,3-dienyl]-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 89423614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).