1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one

C11H16O2 — CID 150559303

IUPAC1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one
SMILESCOC1(C(=O)CC(C)C)C=CC=C1
InChIInChI=1S/C11H16O2/c1-9(2)8-10(12)11(13-3)6-4-5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyIJMSFEYTNJOFCP-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.11
Rot. Bonds4

About 1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one

1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one (PubChem CID 150559303) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one
PubChem CID150559303
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one
SMILESCOC1(C(=O)CC(C)C)C=CC=C1
InChIInChI=1S/C11H16O2/c1-9(2)8-10(12)11(13-3)6-4-5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyIJMSFEYTNJOFCP-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one (CID 150559303) is 1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one is COC1(C(=O)CC(C)C)C=CC=C1.
What is the InChIKey of 1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one?
The InChIKey is IJMSFEYTNJOFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(2)8-10(12)11(13-3)6-4-5-7-11/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one?
1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclopenta-2,4-dien-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 150559303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).