3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid

C38H70O6 — CID 173395648

IUPAC3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CCCCCCCCCCCCCCC)OC(=O)C(O)CC(=O)O
InChIInChI=1S/C38H70O6/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-34(39)36(44-38(43)35(40)33-37(41)42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35-36,40H,3-16,19-33H2,1-2H3,(H,41,42)
InChIKeyUOZPMKRFVWEBQL-UHFFFAOYSA-N
MW622.97 g/mol
LogP10.82
Rot. Bonds34

About 3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid

3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid (PubChem CID 173395648) has the molecular formula C38H70O6 and a molecular weight of 622.97 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid
PubChem CID173395648
Molecular FormulaC38H70O6
Molecular Weight622.97 g/mol
Exact Mass622.52
IUPAC Name3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CCCCCCCCCCCCCCC)OC(=O)C(O)CC(=O)O
InChIInChI=1S/C38H70O6/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-34(39)36(44-38(43)35(40)33-37(41)42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35-36,40H,3-16,19-33H2,1-2H3,(H,41,42)
InChIKeyUOZPMKRFVWEBQL-UHFFFAOYSA-N
XLogP10.82
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.97
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-oxo-3-pentadec-6-enylhenicos-12-enoic acid
CID 173150482
2-(2-octadec-9-enoyl-4-oxo-3-pentadec-6-enylhenicos-12-enoyl)oxydodecanoic acid
CID 173386211
3-[(Z)-nonadec-10-enoyl]oxyundecanoic acid
CID 171117603
3-[(Z)-docos-13-enoyl]oxydodecanoic acid
CID 171117432
3-[(Z)-icos-11-enoyl]oxyhexadecanoic acid
CID 134760037
3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
CID 134775732
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
CID 171117594
3-[(Z)-nonadec-10-enoyl]oxytridecanoic acid
CID 171117562
3-[(Z)-tetradec-7-enoyl]oxydodecanoic acid
CID 171120171
(Z)-3-decanoyloxyhexadec-9-enoic acid
CID 171120163
3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid
CID 171117495
3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid
CID 171117555

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid?
The IUPAC name of 3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid (CID 173395648) is 3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid?
The canonical SMILES for 3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid is CCCCCCCCC=CCCCCCCCC(=O)C(CCCCCCCCCCCCCCC)OC(=O)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid?
The InChIKey is UOZPMKRFVWEBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O6/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-34(39)36(44-38(43)35(40)33-37(41)42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35-36,40H,3-16,19-33H2,1-2H3,(H,41,42).
What are the key properties of 3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid?
3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid has a molecular weight of 622.97 g/mol, XLogP of 10.82, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-4-(17-oxotetratriacont-25-en-16-yloxy)butanoic acid is sourced from PubChem (CID 173395648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).