2-propyl-2,5,6,7-tetrahydrooxocin-8-one

C10H16O2 — CID 54350454

IUPAC2-propyl-2,5,6,7-tetrahydrooxocin-8-one
SMILESCCCC1C=CCCCC(=O)O1
InChIInChI=1S/C10H16O2/c1-2-6-9-7-4-3-5-8-10(11)12-9/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyUFIQVZOMHLJRJX-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.44
Rot. Bonds2

About 2-propyl-2,5,6,7-tetrahydrooxocin-8-one

2-propyl-2,5,6,7-tetrahydrooxocin-8-one (PubChem CID 54350454) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-propyl-2,5,6,7-tetrahydrooxocin-8-one.

Molecular Properties

Compound Name2-propyl-2,5,6,7-tetrahydrooxocin-8-one
PubChem CID54350454
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-propyl-2,5,6,7-tetrahydrooxocin-8-one
SMILESCCCC1C=CCCCC(=O)O1
InChIInChI=1S/C10H16O2/c1-2-6-9-7-4-3-5-8-10(11)12-9/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyUFIQVZOMHLJRJX-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-2-HEXENYL BUTYRATE
CID 5352461
2-Hexenyl hexanoate, (2E)-
CID 5352973
pent-2-Enyl hexanoate, (2Z)-
CID 5363141
Geranyl valerate
CID 5365850
2-Octen-1-yl butyrate, (2E)-
CID 5362591
Hex-2-enyl butyrate
CID 104485
2-Hexenyl pentanoate, (2E)-
CID 5352974
Neryl valerate
CID 6436375
Japonilure
CID 6435920
Hex-2-enyl hexanoate
CID 92572
(5S)-5-[(1E,3E,5E,7E)-deca-1,3,5,7-tetraenyl]oxolan-2-one
CID 162655447
Topsentolide A2
CID 11602133

Frequently Asked Questions

What is the IUPAC name of 2-propyl-2,5,6,7-tetrahydrooxocin-8-one?
The IUPAC name of 2-propyl-2,5,6,7-tetrahydrooxocin-8-one (CID 54350454) is 2-propyl-2,5,6,7-tetrahydrooxocin-8-one.
What is the SMILES notation for 2-propyl-2,5,6,7-tetrahydrooxocin-8-one?
The canonical SMILES for 2-propyl-2,5,6,7-tetrahydrooxocin-8-one is CCCC1C=CCCCC(=O)O1.
What is the InChIKey of 2-propyl-2,5,6,7-tetrahydrooxocin-8-one?
The InChIKey is UFIQVZOMHLJRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-6-9-7-4-3-5-8-10(11)12-9/h4,7,9H,2-3,5-6,8H2,1H3.
What are the key properties of 2-propyl-2,5,6,7-tetrahydrooxocin-8-one?
2-propyl-2,5,6,7-tetrahydrooxocin-8-one has a molecular weight of 168.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2,5,6,7-tetrahydrooxocin-8-one is sourced from PubChem (CID 54350454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).