4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one

C12H14O2 — CID 135072495

IUPAC4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one
SMILESC=C=CCCC1(OC)C=CC(=O)C=C1
InChIInChI=1S/C12H14O2/c1-3-4-5-8-12(14-2)9-6-11(13)7-10-12/h4,6-7,9-10H,1,5,8H2,2H3
InChIKeyOZBYOTBUQSNTID-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.19
Rot. Bonds4

About 4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one

4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one (PubChem CID 135072495) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one
PubChem CID135072495
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one
SMILESC=C=CCCC1(OC)C=CC(=O)C=C1
InChIInChI=1S/C12H14O2/c1-3-4-5-8-12(14-2)9-6-11(13)7-10-12/h4,6-7,9-10H,1,5,8H2,2H3
InChIKeyOZBYOTBUQSNTID-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one (CID 135072495) is 4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one is C=C=CCCC1(OC)C=CC(=O)C=C1.
What is the InChIKey of 4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one?
The InChIKey is OZBYOTBUQSNTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-4-5-8-12(14-2)9-6-11(13)7-10-12/h4,6-7,9-10H,1,5,8H2,2H3.
What are the key properties of 4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one?
4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-penta-3,4-dienylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 135072495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).