1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one

C14H22O2 — CID 150570549

IUPAC1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one
SMILESCCCCCC(=O)C1(OC)C(C)=CC=C1C
InChIInChI=1S/C14H22O2/c1-5-6-7-8-13(15)14(16-4)11(2)9-10-12(14)3/h9-10H,5-8H2,1-4H3
InChIKeyILTCFFHQKXFROP-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.43
Rot. Bonds6

About 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one

1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one (PubChem CID 150570549) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one
PubChem CID150570549
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one
SMILESCCCCCC(=O)C1(OC)C(C)=CC=C1C
InChIInChI=1S/C14H22O2/c1-5-6-7-8-13(15)14(16-4)11(2)9-10-12(14)3/h9-10H,5-8H2,1-4H3
InChIKeyILTCFFHQKXFROP-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one?
The IUPAC name of 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one (CID 150570549) is 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one.
What is the SMILES notation for 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one?
The canonical SMILES for 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one is CCCCCC(=O)C1(OC)C(C)=CC=C1C.
What is the InChIKey of 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one?
The InChIKey is ILTCFFHQKXFROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-7-8-13(15)14(16-4)11(2)9-10-12(14)3/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one?
1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)hexan-1-one is sourced from PubChem (CID 150570549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).