[(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate

C18H24O4 — CID 102147178

IUPAC[(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate
SMILESC=C[C@H](CO)OC/C=C/CCCCOC(=O)c1ccccc1
InChIInChI=1S/C18H24O4/c1-2-17(15-19)21-13-9-4-3-5-10-14-22-18(20)16-11-7-6-8-12-16/h2,4,6-9,11-12,17,19H,1,3,5,10,13-15H2/b9-4+/t17-/m1/s1
InChIKeyHDPJDGCLSNVWKX-MDGVGCGJSA-N
MW304.39 g/mol
LogP3.13
Rot. Bonds11

About [(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate

[(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate (PubChem CID 102147178) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate.

Molecular Properties

Compound Name[(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate
PubChem CID102147178
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name[(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate
SMILESC=C[C@H](CO)OC/C=C/CCCCOC(=O)c1ccccc1
InChIInChI=1S/C18H24O4/c1-2-17(15-19)21-13-9-4-3-5-10-14-22-18(20)16-11-7-6-8-12-16/h2,4,6-9,11-12,17,19H,1,3,5,10,13-15H2/b9-4+/t17-/m1/s1
InChIKeyHDPJDGCLSNVWKX-MDGVGCGJSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

20-oxoicos-10-enyl benzoate
CID 168984683
5-oxopentyl benzoate
CID 569875
[(E)-11-oxoundec-9-enyl] benzoate
CID 11108985
[(E)-11,11-diethoxyundec-9-enyl] benzoate
CID 11122026
[(E)-5-iodopent-4-enyl] benzoate
CID 102327620
[(E)-6-oxohex-4-enyl] benzoate
CID 102059213
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
dodeca-1,7,11-trien-3-yl benzoate
CID 154146161
hex-5-enyl benzoate
CID 22088320
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of [(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate?
The IUPAC name of [(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate (CID 102147178) is [(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate.
What is the SMILES notation for [(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate?
The canonical SMILES for [(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate is C=C[C@H](CO)OC/C=C/CCCCOC(=O)c1ccccc1.
What is the InChIKey of [(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate?
The InChIKey is HDPJDGCLSNVWKX-MDGVGCGJSA-N. The full InChI is InChI=1S/C18H24O4/c1-2-17(15-19)21-13-9-4-3-5-10-14-22-18(20)16-11-7-6-8-12-16/h2,4,6-9,11-12,17,19H,1,3,5,10,13-15H2/b9-4+/t17-/m1/s1.
What are the key properties of [(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate?
[(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate has a molecular weight of 304.39 g/mol, XLogP of 3.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-[(2R)-1-hydroxybut-3-en-2-yl]oxyhept-5-enyl] benzoate is sourced from PubChem (CID 102147178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).