5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene

C10H12O — CID 89176306

IUPAC5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene
SMILESCC#CC1=CCC(OC)C=C1
InChIInChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-7,10H,8H2,1-2H3
InChIKeyYROFJRFXCAAWGN-UHFFFAOYSA-N
MW148.20 g/mol
LogP1.91
Rot. Bonds1

About 5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene

5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene (PubChem CID 89176306) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene
PubChem CID89176306
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene
SMILESCC#CC1=CCC(OC)C=C1
InChIInChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-7,10H,8H2,1-2H3
InChIKeyYROFJRFXCAAWGN-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene?
The IUPAC name of 5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene (CID 89176306) is 5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene.
What is the SMILES notation for 5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene?
The canonical SMILES for 5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene is CC#CC1=CCC(OC)C=C1.
What is the InChIKey of 5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene?
The InChIKey is YROFJRFXCAAWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-7,10H,8H2,1-2H3.
What are the key properties of 5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene?
5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene has a molecular weight of 148.20 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-prop-1-ynylcyclohexa-1,3-diene is sourced from PubChem (CID 89176306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).