(Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid

C41H78O7 — CID 87208577

IUPAC(Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(CCCCCCCCCCCCCCCCCC(=O)O)(CC(O)CO)C(=O)OCCO
InChIInChI=1S/C41H78O7/c1-2-3-4-5-6-7-8-9-14-17-20-23-26-29-32-41(36-38(44)37-43,40(47)48-35-34-42)33-30-27-24-21-18-15-12-10-11-13-16-19-22-25-28-31-39(45)46/h9,14,38,42-44H,2-8,10-13,15-37H2,1H3,(H,45,46)/b14-9-
InChIKeyWCSRIRRIKNDZLT-ZROIWOOFSA-N
MW683.07 g/mol
LogP10.62
Rot. Bonds38

About (Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid

(Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid (PubChem CID 87208577) has the molecular formula C41H78O7 and a molecular weight of 683.07 g/mol. Its IUPAC name is (Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid.

Molecular Properties

Compound Name(Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid
PubChem CID87208577
Molecular FormulaC41H78O7
Molecular Weight683.07 g/mol
Exact Mass682.57
IUPAC Name(Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(CCCCCCCCCCCCCCCCCC(=O)O)(CC(O)CO)C(=O)OCCO
InChIInChI=1S/C41H78O7/c1-2-3-4-5-6-7-8-9-14-17-20-23-26-29-32-41(36-38(44)37-43,40(47)48-35-34-42)33-30-27-24-21-18-15-12-10-11-13-16-19-22-25-28-31-39(45)46/h9,14,38,42-44H,2-8,10-13,15-37H2,1H3,(H,45,46)/b14-9-
InChIKeyWCSRIRRIKNDZLT-ZROIWOOFSA-N
XLogP10.62
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.07
LogP ≤ 510.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(9Z,12Z)-2,2-bis(2,3-dihydroxypropyl)octadeca-9,12-dienoic acid
CID 88550484
2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid
CID 23115187
2-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
CID 90097816
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 175940096
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515
butane-1,2-diol;octadec-9-enoic acid
CID 173033220
acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
acetic acid;octadec-9-enoic acid;propane-1,2,3-triol;tetradecanoic acid
CID 170849518

Frequently Asked Questions

What is the IUPAC name of (Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid?
The IUPAC name of (Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid (CID 87208577) is (Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid.
What is the SMILES notation for (Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid?
The canonical SMILES for (Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid is CCCCCCCC/C=C\CCCCCCC(CCCCCCCCCCCCCCCCCC(=O)O)(CC(O)CO)C(=O)OCCO.
What is the InChIKey of (Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid?
The InChIKey is WCSRIRRIKNDZLT-ZROIWOOFSA-N. The full InChI is InChI=1S/C41H78O7/c1-2-3-4-5-6-7-8-9-14-17-20-23-26-29-32-41(36-38(44)37-43,40(47)48-35-34-42)33-30-27-24-21-18-15-12-10-11-13-16-19-22-25-28-31-39(45)46/h9,14,38,42-44H,2-8,10-13,15-37H2,1H3,(H,45,46)/b14-9-.
What are the key properties of (Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid?
(Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid has a molecular weight of 683.07 g/mol, XLogP of 10.62, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid is sourced from PubChem (CID 87208577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).