2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one

C12H16O2 — CID 13093312

IUPAC2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one
SMILESCCC(CC)Oc1cccccc1=O
InChIInChI=1S/C12H16O2/c1-3-10(4-2)14-12-9-7-5-6-8-11(12)13/h5-10H,3-4H2,1-2H3
InChIKeyJDYHJLMQKULRGB-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.61
Rot. Bonds4

About 2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one

2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one (PubChem CID 13093312) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one
PubChem CID13093312
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one
SMILESCCC(CC)Oc1cccccc1=O
InChIInChI=1S/C12H16O2/c1-3-10(4-2)14-12-9-7-5-6-8-11(12)13/h5-10H,3-4H2,1-2H3
InChIKeyJDYHJLMQKULRGB-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one (CID 13093312) is 2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one is CCC(CC)Oc1cccccc1=O.
What is the InChIKey of 2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one?
The InChIKey is JDYHJLMQKULRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-10(4-2)14-12-9-7-5-6-8-11(12)13/h5-10H,3-4H2,1-2H3.
What are the key properties of 2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one?
2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yloxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13093312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).