(4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one

C11H18O2 — CID 101251171

IUPAC(4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one
SMILESCCCCC1C/C=C\CCC(=O)O1
InChIInChI=1S/C11H18O2/c1-2-3-7-10-8-5-4-6-9-11(12)13-10/h4-5,10H,2-3,6-9H2,1H3/b5-4-
InChIKeyKOCCEMDIEZLAIW-PLNGDYQASA-N
MW182.26 g/mol
LogP2.83
Rot. Bonds3

About (4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one

(4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one (PubChem CID 101251171) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one.

Molecular Properties

Compound Name(4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one
PubChem CID101251171
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one
SMILESCCCCC1C/C=C\CCC(=O)O1
InChIInChI=1S/C11H18O2/c1-2-3-7-10-8-5-4-6-9-11(12)13-10/h4-5,10H,2-3,6-9H2,1H3/b5-4-
InChIKeyKOCCEMDIEZLAIW-PLNGDYQASA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.83
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

(5E,8E,11E)-14-propyl-1-oxacyclotetradeca-5,8,11-trien-2-one
CID 165161786
(10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione
CID 177457113
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054
2-decyl-3,6-dihydro-2H-oxepin-7-one
CID 91350217
(5R)-5-butyloxolan-2-one
CID 7057971
(2S)-2-pentyl-2,3-dihydropyran-6-one;(2R)-2-pentyl-2,3-dihydropyran-6-one
CID 91936907
(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
2-nonyl-2,3-dihydropyran-6-one
CID 15825660
(5E,8E,11E)-15-[(3Z,5E,8E,11E)-2-oxo-14-propyl-1-oxacyclotetradeca-3,5,8,11-tetraen-3-yl]-1-oxacyclopentadeca-5,8,11-trien-2-one
CID 170254856
6-icosyloxan-2-one
CID 100966702

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one?
The IUPAC name of (4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one (CID 101251171) is (4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one.
What is the SMILES notation for (4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one?
The canonical SMILES for (4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one is CCCCC1C/C=C\CCC(=O)O1.
What is the InChIKey of (4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one?
The InChIKey is KOCCEMDIEZLAIW-PLNGDYQASA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-7-10-8-5-4-6-9-11(12)13-10/h4-5,10H,2-3,6-9H2,1H3/b5-4-.
What are the key properties of (4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one?
(4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one has a molecular weight of 182.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-butyl-2,3,6,7-tetrahydrooxocin-8-one is sourced from PubChem (CID 101251171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).