(3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid

C40H78O5 — CID 87369235

IUPAC(3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid
SMILESCCCCCCCCCCCCO[C@H](CCCCCCCCCCC)CC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C40H78O5/c1-4-7-10-13-16-19-22-25-28-31-34-44-37(32-29-26-23-20-17-14-11-8-5-2)36-40(43)45-38(35-39(41)42)33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36H2,1-3H3,(H,41,42)/t37-,38-/m1/s1
InChIKeyILFVNQDTUNSZCI-XPSQVAKYSA-N
MW639.06 g/mol
LogP12.91
Rot. Bonds37

About (3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid

(3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid (PubChem CID 87369235) has the molecular formula C40H78O5 and a molecular weight of 639.06 g/mol. Its IUPAC name is (3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid
PubChem CID87369235
Molecular FormulaC40H78O5
Molecular Weight639.06 g/mol
Exact Mass638.58
IUPAC Name(3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid
SMILESCCCCCCCCCCCCO[C@H](CCCCCCCCCCC)CC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C40H78O5/c1-4-7-10-13-16-19-22-25-28-31-34-44-37(32-29-26-23-20-17-14-11-8-5-2)36-40(43)45-38(35-39(41)42)33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36H2,1-3H3,(H,41,42)/t37-,38-/m1/s1
InChIKeyILFVNQDTUNSZCI-XPSQVAKYSA-N
XLogP12.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 512.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-2-methyl-3-oxohexadecan-5-yl] (3S)-3-dodecoxytetradecanoate
CID 88873460
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
3-nonanoyloxydodecanoic acid
CID 171117444
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
5-methoxy-5-oxo-3-pentoxypentanoic acid
CID 87950220

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid?
The IUPAC name of (3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid (CID 87369235) is (3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid.
What is the SMILES notation for (3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid?
The canonical SMILES for (3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid is CCCCCCCCCCCCO[C@H](CCCCCCCCCCC)CC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O.
What is the InChIKey of (3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid?
The InChIKey is ILFVNQDTUNSZCI-XPSQVAKYSA-N. The full InChI is InChI=1S/C40H78O5/c1-4-7-10-13-16-19-22-25-28-31-34-44-37(32-29-26-23-20-17-14-11-8-5-2)36-40(43)45-38(35-39(41)42)33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36H2,1-3H3,(H,41,42)/t37-,38-/m1/s1.
What are the key properties of (3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid?
(3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid has a molecular weight of 639.06 g/mol, XLogP of 12.91, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3R)-3-dodecoxytetradecanoyl]oxytetradecanoic acid is sourced from PubChem (CID 87369235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).