1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate

C44H84O8 — CID 158723826

IUPAC1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate
SMILESCCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCCO.CCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCCO
InChIInChI=1S/2C22H42O4/c2*1-2-21(20-24)26-22(25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23/h2*3-4,21,23-24H,2,5-20H2,1H3/b4-3+;4-3-
InChIKeyIKGBGCLBEXEJLT-YXTPZADFSA-N
MW741.15 g/mol
LogP10.62
Rot. Bonds38

About 1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate

1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate (PubChem CID 158723826) has the molecular formula C44H84O8 and a molecular weight of 741.15 g/mol. Its IUPAC name is 1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate
PubChem CID158723826
Molecular FormulaC44H84O8
Molecular Weight741.15 g/mol
Exact Mass740.62
IUPAC Name1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate
SMILESCCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCCO.CCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCCO
InChIInChI=1S/2C22H42O4/c2*1-2-21(20-24)26-22(25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23/h2*3-4,21,23-24H,2,5-20H2,1H3/b4-3+;4-3-
InChIKeyIKGBGCLBEXEJLT-YXTPZADFSA-N
XLogP10.62
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.15
LogP ≤ 510.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate with MolForge

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Launch Full Analysis

Related Compounds

1-hydroxybutan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 158569182
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
CID 156963880
1-hydroxybutan-2-yl docosanoate;1-hydroxybutan-2-yl (Z)-docos-13-enoate;1-hydroxybutan-2-yl (E)-docos-13-enoate;1-hydroxybutan-2-yl henicosanoate;1-hydroxybutan-2-yl (11Z,14Z)-icosa-11,14-dienoate;1-hydroxybutan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate;1-hydroxybutan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;1-hydroxybutan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate;1-hydroxybutan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate;1-hydroxybutan-2-yl (11Z,14Z,17Z)-icosa-11,14,17-trienoate;1-hydroxybutan-2-yl (Z)-icos-11-enoate;1-hydroxybutan-2-yl (Z)-icos-13-enoate
CID 162164372
1,3-dihydroxypropan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 11674746
1-hydroxybutan-2-yl docosanoate
CID 162164384
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
1,3-dihydroxypropan-2-yl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 11646044
[(2S)-1-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 22-methyltetracosanoate
CID 157006218
[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
CID 157005802
[3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 12896830
[(2S)-3-hydroxy-2-tetradecanoyloxypropyl] octadec-11-enoate
CID 162822663
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] docos-13-enoate
CID 162997229

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate?
The IUPAC name of 1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate (CID 158723826) is 1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate.
What is the SMILES notation for 1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate?
The canonical SMILES for 1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate is CCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCCO.CCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCCO.
What is the InChIKey of 1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate?
The InChIKey is IKGBGCLBEXEJLT-YXTPZADFSA-N. The full InChI is InChI=1S/2C22H42O4/c2*1-2-21(20-24)26-22(25)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-23/h2*3-4,21,23-24H,2,5-20H2,1H3/b4-3+;4-3-.
What are the key properties of 1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate?
1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate has a molecular weight of 741.15 g/mol, XLogP of 10.62, 38 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutan-2-yl (Z)-18-hydroxyoctadec-9-enoate;1-hydroxybutan-2-yl (E)-18-hydroxyoctadec-9-enoate is sourced from PubChem (CID 158723826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).