1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one

C13H20O2 — CID 67419336

IUPAC1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one
SMILESCOC(C(=O)CCC(C)C)C1C=CC=C1
InChIInChI=1S/C13H20O2/c1-10(2)8-9-12(14)13(15-3)11-6-4-5-7-11/h4-7,10-11,13H,8-9H2,1-3H3
InChIKeyOMGKGIUWCGOHFR-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.75
Rot. Bonds6

About 1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one

1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one (PubChem CID 67419336) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one.

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one
PubChem CID67419336
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one
SMILESCOC(C(=O)CCC(C)C)C1C=CC=C1
InChIInChI=1S/C13H20O2/c1-10(2)8-9-12(14)13(15-3)11-6-4-5-7-11/h4-7,10-11,13H,8-9H2,1-3H3
InChIKeyOMGKGIUWCGOHFR-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one?
The IUPAC name of 1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one (CID 67419336) is 1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one.
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one is COC(C(=O)CCC(C)C)C1C=CC=C1.
What is the InChIKey of 1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one?
The InChIKey is OMGKGIUWCGOHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(2)8-9-12(14)13(15-3)11-6-4-5-7-11/h4-7,10-11,13H,8-9H2,1-3H3.
What are the key properties of 1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one?
1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-yl-1-methoxy-5-methylhexan-2-one is sourced from PubChem (CID 67419336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).