4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one

C10H10O2 — CID 71584623

IUPAC4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one
SMILESC#CCOC1(C)C=CC(=O)C=C1
InChIInChI=1S/C10H10O2/c1-3-8-12-10(2)6-4-9(11)5-7-10/h1,4-7H,8H2,2H3
InChIKeyLBXNZZITKVRSTN-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.09
Rot. Bonds2

About 4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one

4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one (PubChem CID 71584623) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one
PubChem CID71584623
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one
SMILESC#CCOC1(C)C=CC(=O)C=C1
InChIInChI=1S/C10H10O2/c1-3-8-12-10(2)6-4-9(11)5-7-10/h1,4-7H,8H2,2H3
InChIKeyLBXNZZITKVRSTN-UHFFFAOYSA-N
XLogP1.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one (CID 71584623) is 4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one is C#CCOC1(C)C=CC(=O)C=C1.
What is the InChIKey of 4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one?
The InChIKey is LBXNZZITKVRSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-3-8-12-10(2)6-4-9(11)5-7-10/h1,4-7H,8H2,2H3.
What are the key properties of 4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one?
4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one has a molecular weight of 162.19 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-prop-2-ynoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 71584623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).