1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one

C14H22O2 — CID 67419994

IUPAC1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one
SMILESCCCCCC(=O)C(OC)C1C=CC=C1C
InChIInChI=1S/C14H22O2/c1-4-5-6-10-13(15)14(16-3)12-9-7-8-11(12)2/h7-9,12,14H,4-6,10H2,1-3H3
InChIKeyOZNFUYXZYMDGFB-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds7

About 1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one

1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one (PubChem CID 67419994) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one.

Molecular Properties

Compound Name1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one
PubChem CID67419994
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one
SMILESCCCCCC(=O)C(OC)C1C=CC=C1C
InChIInChI=1S/C14H22O2/c1-4-5-6-10-13(15)14(16-3)12-9-7-8-11(12)2/h7-9,12,14H,4-6,10H2,1-3H3
InChIKeyOZNFUYXZYMDGFB-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.28
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-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one?
The IUPAC name of 1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one (CID 67419994) is 1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one.
What is the SMILES notation for 1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one?
The canonical SMILES for 1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one is CCCCCC(=O)C(OC)C1C=CC=C1C.
What is the InChIKey of 1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one?
The InChIKey is OZNFUYXZYMDGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-6-10-13(15)14(16-3)12-9-7-8-11(12)2/h7-9,12,14H,4-6,10H2,1-3H3.
What are the key properties of 1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one?
1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-(2-methylcyclopenta-2,4-dien-1-yl)heptan-2-one is sourced from PubChem (CID 67419994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).