(8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one

C12H18O4 — CID 141163033

IUPAC(8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
SMILESCCCC1CC2OC2/C=C\C(O)CC(=O)O1
InChIInChI=1S/C12H18O4/c1-2-3-9-7-11-10(16-11)5-4-8(13)6-12(14)15-9/h4-5,8-11,13H,2-3,6-7H2,1H3/b5-4-
InChIKeyVHLQBMDWATUSGI-PLNGDYQASA-N
MW226.27 g/mol
LogP1.18
Rot. Bonds2

About (8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one

(8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one (PubChem CID 141163033) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one.

Molecular Properties

Compound Name(8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
PubChem CID141163033
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
SMILESCCCC1CC2OC2/C=C\C(O)CC(=O)O1
InChIInChI=1S/C12H18O4/c1-2-3-9-7-11-10(16-11)5-4-8(13)6-12(14)15-9/h4-5,8-11,13H,2-3,6-7H2,1H3/b5-4-
InChIKeyVHLQBMDWATUSGI-PLNGDYQASA-N
XLogP1.18
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,7S,8Z,10S)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 52920548
(1S,3R,7R,8E,10R)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 24773313
(2R,4S,5S,8S)-4,5,8-trihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 177478080
(2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 57409556
(2R,4S,5S,6E,8S)-4,5-dihydroxy-8-methoxy-2-propyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 102227123
(2R,4R,5E)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 643678
(2R,4S,5E)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 177423055
(2S,4R,5Z)-4-hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 163023111
(1S,5R,7R,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
CID 73213219
(2R,3aR,6aR)-2-butyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10932103
6-(3,3-dimethylhexyl)-4-hydroxyoxan-2-one
CID 126657431
6-ethyl-4-hydroxyoxan-2-one
CID 20679563

Frequently Asked Questions

What is the IUPAC name of (8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one?
The IUPAC name of (8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one (CID 141163033) is (8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one.
What is the SMILES notation for (8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one?
The canonical SMILES for (8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one is CCCC1CC2OC2/C=C\C(O)CC(=O)O1.
What is the InChIKey of (8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one?
The InChIKey is VHLQBMDWATUSGI-PLNGDYQASA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-9-7-11-10(16-11)5-4-8(13)6-12(14)15-9/h4-5,8-11,13H,2-3,6-7H2,1H3/b5-4-.
What are the key properties of (8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one?
(8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one has a molecular weight of 226.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-7-hydroxy-3-propyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one is sourced from PubChem (CID 141163033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).