3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid

C38H70O9 — CID 171337257

IUPAC3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
SMILESCCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC(=O)CC(CCCCCCC)OC(=O)CC(O)CCCCC
InChIInChI=1S/C38H70O9/c1-5-9-13-16-20-24-32(28-35(40)41)45-37(43)30-34(26-22-18-15-11-7-3)47-38(44)29-33(25-21-17-14-10-6-2)46-36(42)27-31(39)23-19-12-8-4/h31-34,39H,5-30H2,1-4H3,(H,40,41)
InChIKeyKKQYLNYLDLHJOB-UHFFFAOYSA-N
MW670.97 g/mol
LogP9.39
Rot. Bonds33

About 3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid

3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid (PubChem CID 171337257) has the molecular formula C38H70O9 and a molecular weight of 670.97 g/mol. Its IUPAC name is 3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid.

Molecular Properties

Compound Name3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
PubChem CID171337257
Molecular FormulaC38H70O9
Molecular Weight670.97 g/mol
Exact Mass670.50
IUPAC Name3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
SMILESCCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC(=O)CC(CCCCCCC)OC(=O)CC(O)CCCCC
InChIInChI=1S/C38H70O9/c1-5-9-13-16-20-24-32(28-35(40)41)45-37(43)30-34(26-22-18-15-11-7-3)47-38(44)29-33(25-21-17-14-10-6-2)46-36(42)27-31(39)23-19-12-8-4/h31-34,39H,5-30H2,1-4H3,(H,40,41)
InChIKeyKKQYLNYLDLHJOB-UHFFFAOYSA-N
XLogP9.39
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.97
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid
CID 90927786
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
(3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid
CID 87369235
3-tetradecanoyloxydodecanoic acid
CID 171117412
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid?
The IUPAC name of 3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid (CID 171337257) is 3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid.
What is the SMILES notation for 3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid?
The canonical SMILES for 3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid is CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC(=O)CC(CCCCCCC)OC(=O)CC(O)CCCCC.
What is the InChIKey of 3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid?
The InChIKey is KKQYLNYLDLHJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O9/c1-5-9-13-16-20-24-32(28-35(40)41)45-37(43)30-34(26-22-18-15-11-7-3)47-38(44)29-33(25-21-17-14-10-6-2)46-36(42)27-31(39)23-19-12-8-4/h31-34,39H,5-30H2,1-4H3,(H,40,41).
What are the key properties of 3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid?
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid has a molecular weight of 670.97 g/mol, XLogP of 9.39, 33 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid is sourced from PubChem (CID 171337257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).