(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione

C44H84O5 — CID 174655833

IUPAC(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(O)(C(O)CCCCC)C(O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O5/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-35-37-40(45)43(48)44(49,41(46)38-34-9-6-3)42(47)39-36-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h21,23,41,43,46,48-49H,4-20,22,24-39H2,1-3H3/b23-21-
InChIKeyCSNSPGCVPSTCOU-LNVKXUELSA-N
MW693.15 g/mol
LogP12.46
Rot. Bonds39

About (Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione

(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione (PubChem CID 174655833) has the molecular formula C44H84O5 and a molecular weight of 693.15 g/mol. Its IUPAC name is (Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione.

Molecular Properties

Compound Name(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
PubChem CID174655833
Molecular FormulaC44H84O5
Molecular Weight693.15 g/mol
Exact Mass692.63
IUPAC Name(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(O)(C(O)CCCCC)C(O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O5/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-35-37-40(45)43(48)44(49,41(46)38-34-9-6-3)42(47)39-36-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h21,23,41,43,46,48-49H,4-20,22,24-39H2,1-3H3/b23-21-
InChIKeyCSNSPGCVPSTCOU-LNVKXUELSA-N
XLogP12.46
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.15
LogP ≤ 512.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
5-(1,2-dihydroxyethyl)-6-[(Z)-heptadec-8-enyl]-5-hydroxytetradecane-4,7-dione
CID 140536316
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
18-hexadecanoyl-17,18,19-trihydroxy-21-methylheptatriacontane-16,20-dione
CID 87671910
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
(15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione
CID 87472819

Frequently Asked Questions

What is the IUPAC name of (Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione?
The IUPAC name of (Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione (CID 174655833) is (Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione.
What is the SMILES notation for (Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione?
The canonical SMILES for (Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(O)(C(O)CCCCC)C(O)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione?
The InChIKey is CSNSPGCVPSTCOU-LNVKXUELSA-N. The full InChI is InChI=1S/C44H84O5/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-35-37-40(45)43(48)44(49,41(46)38-34-9-6-3)42(47)39-36-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h21,23,41,43,46,48-49H,4-20,22,24-39H2,1-3H3/b23-21-.
What are the key properties of (Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione?
(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione has a molecular weight of 693.15 g/mol, XLogP of 12.46, 39 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione is sourced from PubChem (CID 174655833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).