1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one

C10H12O2 — CID 151524947

IUPAC1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one
SMILESC=C1C=CC(OCC(C)=O)=CC1
InChIInChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3,5-6H,1,4,7H2,2H3
InChIKeyPVGGDYVMEVOGPL-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.99
Rot. Bonds3

About 1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one

1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one (PubChem CID 151524947) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one.

Molecular Properties

Compound Name1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one
PubChem CID151524947
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one
SMILESC=C1C=CC(OCC(C)=O)=CC1
InChIInChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3,5-6H,1,4,7H2,2H3
InChIKeyPVGGDYVMEVOGPL-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one?
The IUPAC name of 1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one (CID 151524947) is 1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one.
What is the SMILES notation for 1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one?
The canonical SMILES for 1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one is C=C1C=CC(OCC(C)=O)=CC1.
What is the InChIKey of 1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one?
The InChIKey is PVGGDYVMEVOGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)12-7-9(2)11/h3,5-6H,1,4,7H2,2H3.
What are the key properties of 1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one?
1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one has a molecular weight of 164.20 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one is sourced from PubChem (CID 151524947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).