methyl (E)-3-hydroxyhexadec-7-enoate

C17H32O3 — CID 24788055

IUPACmethyl (E)-3-hydroxyhexadec-7-enoate
SMILESCCCCCCCC/C=C/CCCC(O)CC(=O)OC
InChIInChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h10-11,16,18H,3-9,12-15H2,1-2H3/b11-10+
InChIKeyMBDJNGBWEJLIJE-ZHACJKMWSA-N
MW284.44 g/mol
LogP4.39
Rot. Bonds13

About methyl (E)-3-hydroxyhexadec-7-enoate

methyl (E)-3-hydroxyhexadec-7-enoate (PubChem CID 24788055) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is methyl (E)-3-hydroxyhexadec-7-enoate.

Molecular Properties

Compound Namemethyl (E)-3-hydroxyhexadec-7-enoate
PubChem CID24788055
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Namemethyl (E)-3-hydroxyhexadec-7-enoate
SMILESCCCCCCCC/C=C/CCCC(O)CC(=O)OC
InChIInChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h10-11,16,18H,3-9,12-15H2,1-2H3/b11-10+
InChIKeyMBDJNGBWEJLIJE-ZHACJKMWSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl (Z,3R)-3-hydroxytetradec-7-enoate
CID 24881362
methyl (E)-3-hydroxydodec-5-enoate
CID 15089809
ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967
(Z,3R)-3-hydroxytetradec-7-enoic acid
CID 24881363
methyl (E,3S)-3-hydroxydec-5-enoate
CID 642276
methyl (Z)-9-hydroxyoctadec-12-enoate
CID 13406970
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
methyl (3R,5S)-3,5-dihydroxyoctadecanoate
CID 102207188
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
methyl tridec-3-enoate
CID 72597559

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-hydroxyhexadec-7-enoate?
The IUPAC name of methyl (E)-3-hydroxyhexadec-7-enoate (CID 24788055) is methyl (E)-3-hydroxyhexadec-7-enoate.
What is the SMILES notation for methyl (E)-3-hydroxyhexadec-7-enoate?
The canonical SMILES for methyl (E)-3-hydroxyhexadec-7-enoate is CCCCCCCC/C=C/CCCC(O)CC(=O)OC.
What is the InChIKey of methyl (E)-3-hydroxyhexadec-7-enoate?
The InChIKey is MBDJNGBWEJLIJE-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h10-11,16,18H,3-9,12-15H2,1-2H3/b11-10+.
What are the key properties of methyl (E)-3-hydroxyhexadec-7-enoate?
methyl (E)-3-hydroxyhexadec-7-enoate has a molecular weight of 284.44 g/mol, XLogP of 4.39, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-hydroxyhexadec-7-enoate is sourced from PubChem (CID 24788055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).