(4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one

C20H24O3 — CID 135068948

IUPAC(4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one
SMILESCCCC/C=C/C1=C/CCOC(=O)C(C(=O)c2ccccc2)C1
InChIInChI=1S/C20H24O3/c1-2-3-4-6-10-16-11-9-14-23-20(22)18(15-16)19(21)17-12-7-5-8-13-17/h5-8,10-13,18H,2-4,9,14-15H2,1H3/b10-6+,16-11-
InChIKeyGFIADLOHRNWIHC-FAIWILQLSA-N
MW312.41 g/mol
LogP4.50
Rot. Bonds6

About (4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one

(4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one (PubChem CID 135068948) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one.

Molecular Properties

Compound Name(4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one
PubChem CID135068948
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one
SMILESCCCC/C=C/C1=C/CCOC(=O)C(C(=O)c2ccccc2)C1
InChIInChI=1S/C20H24O3/c1-2-3-4-6-10-16-11-9-14-23-20(22)18(15-16)19(21)17-12-7-5-8-13-17/h5-8,10-13,18H,2-4,9,14-15H2,1H3/b10-6+,16-11-
InChIKeyGFIADLOHRNWIHC-FAIWILQLSA-N
XLogP4.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4E)-7-benzoyl-5-phenyl-2,3,6,7-tetrahydrooxocin-8-one
CID 135066563
[(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone
CID 46223892
1-[(E)-hex-1-enyl]-2-methylbenzene
CID 143283238
methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid
CID 175027963
2-hept-1-enylbenzoic acid
CID 70379014
(5Z)-3-benzoyl-4,4-dimethyl-5-pentylideneoxolan-2-one
CID 134946183
N-[2-[(E)-hex-1-enyl]phenyl]acetamide
CID 10998472
5-benzoyl-4-hexyloxolan-2-one
CID 101422836
N-[(E)-hept-1-enyl]benzamide
CID 6917534
1-[3-[(E)-hex-1-enyl]phenyl]ethanone
CID 10512317
(3R)-3-[(E)-dodec-5-enoyl]oxolan-2-one
CID 163113253
1-[(E)-hept-1-enyl]-2-methylbenzene
CID 12013068

Frequently Asked Questions

What is the IUPAC name of (4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one?
The IUPAC name of (4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one (CID 135068948) is (4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one.
What is the SMILES notation for (4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one?
The canonical SMILES for (4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one is CCCC/C=C/C1=C/CCOC(=O)C(C(=O)c2ccccc2)C1.
What is the InChIKey of (4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one?
The InChIKey is GFIADLOHRNWIHC-FAIWILQLSA-N. The full InChI is InChI=1S/C20H24O3/c1-2-3-4-6-10-16-11-9-14-23-20(22)18(15-16)19(21)17-12-7-5-8-13-17/h5-8,10-13,18H,2-4,9,14-15H2,1H3/b10-6+,16-11-.
What are the key properties of (4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one?
(4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one has a molecular weight of 312.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-benzoyl-5-[(E)-hex-1-enyl]-2,3,6,7-tetrahydrooxocin-8-one is sourced from PubChem (CID 135068948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).