(E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C22H36O3 — CID 5353250

IUPAC(E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCCCCCC(O)/C=C/C1CC2CC(C2)C1C/C=C/CCCC(=O)O
InChIInChI=1S/C22H36O3/c1-2-3-6-9-20(23)13-12-18-14-17-15-19(16-17)21(18)10-7-4-5-8-11-22(24)25/h4,7,12-13,17-21,23H,2-3,5-6,8-11,14-16H2,1H3,(H,24,25)/b7-4+,13-12+
InChIKeyZIWNJZLXPXFNGN-RTYMFESYSA-N
MW348.53 g/mol
LogP5.35
Rot. Bonds12

About (E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

(E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 5353250) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID5353250
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCCCCCC(O)/C=C/C1CC2CC(C2)C1C/C=C/CCCC(=O)O
InChIInChI=1S/C22H36O3/c1-2-3-6-9-20(23)13-12-18-14-17-15-19(16-17)21(18)10-7-4-5-8-11-22(24)25/h4,7,12-13,17-21,23H,2-3,5-6,8-11,14-16H2,1H3,(H,24,25)/b7-4+,13-12+
InChIKeyZIWNJZLXPXFNGN-RTYMFESYSA-N
XLogP5.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid with MolForge

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Related Compounds

7-[3-(3-hydroxyoct-1-enyl)-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 74047087
(Z)-7-[(2R,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 158420141
7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 90849937
(Z)-7-[(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 133126732
(E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 166640030
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 5353250) is (E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CCCCCC(O)/C=C/C1CC2CC(C2)C1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is ZIWNJZLXPXFNGN-RTYMFESYSA-N. The full InChI is InChI=1S/C22H36O3/c1-2-3-6-9-20(23)13-12-18-14-17-15-19(16-17)21(18)10-7-4-5-8-11-22(24)25/h4,7,12-13,17-21,23H,2-3,5-6,8-11,14-16H2,1H3,(H,24,25)/b7-4+,13-12+.
What are the key properties of (E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
(E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 348.53 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 5353250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).