2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one

C10H16O2 — CID 75089474

IUPAC2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one
SMILESCC(C)C1CCC=CC(=O)CO1
InChIInChI=1S/C10H16O2/c1-8(2)10-6-4-3-5-9(11)7-12-10/h3,5,8,10H,4,6-7H2,1-2H3
InChIKeyJJYMSSVXGSDCPN-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds1

About 2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one

2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one (PubChem CID 75089474) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one.

Molecular Properties

Compound Name2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one
PubChem CID75089474
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one
SMILESCC(C)C1CCC=CC(=O)CO1
InChIInChI=1S/C10H16O2/c1-8(2)10-6-4-3-5-9(11)7-12-10/h3,5,8,10H,4,6-7H2,1-2H3
InChIKeyJJYMSSVXGSDCPN-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
CID 163195494
(E)-5-methyl-5-(3-methylbutoxy)hept-2-en-4-one
CID 89033477
1-Cyclohexa-2,5-dien-1-yl-1-methoxybutan-2-one
CID 89587938
2-Methoxy-6-methyloct-4-en-3-one
CID 123447764
6-Methoxy-5-methylcyclohex-2-en-1-one
CID 123762561
5,9-Dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
CID 162980393
(4E,8E)-5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
CID 10106162
(2R,3S,4Z,7Z)-3,8-dimethyl-2-propan-2-yl-2,3-dihydrooxocin-6-one
CID 21628076
2-Propan-2-yl-2,3-dihydrooxepin-6-one
CID 45095926
(5Z)-2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one
CID 45096380
1-(2-Methylhex-5-en-3-yloxy)but-3-en-2-one
CID 101200734
1-(2-Methylhept-6-en-3-yloxy)but-3-en-2-one
CID 101200736

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one?
The IUPAC name of 2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one (CID 75089474) is 2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one.
What is the SMILES notation for 2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one?
The canonical SMILES for 2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one is CC(C)C1CCC=CC(=O)CO1.
What is the InChIKey of 2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one?
The InChIKey is JJYMSSVXGSDCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2)10-6-4-3-5-9(11)7-12-10/h3,5,8,10H,4,6-7H2,1-2H3.
What are the key properties of 2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one?
2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3,4-dihydro-2H-oxocin-7-one is sourced from PubChem (CID 75089474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).