2,3-didecoxypropyl decanoate

C33H66O4 — CID 87344729

IUPAC2,3-didecoxypropyl decanoate
SMILESCCCCCCCCCCOCC(COC(=O)CCCCCCCCC)OCCCCCCCCCC
InChIInChI=1S/C33H66O4/c1-4-7-10-13-16-19-22-25-28-35-30-32(36-29-26-23-20-17-14-11-8-5-2)31-37-33(34)27-24-21-18-15-12-9-6-3/h32H,4-31H2,1-3H3
InChIKeyDAAOTKDSBJYQMM-UHFFFAOYSA-N
MW526.89 g/mol
LogP10.35
Rot. Bonds31

About 2,3-didecoxypropyl decanoate

2,3-didecoxypropyl decanoate (PubChem CID 87344729) has the molecular formula C33H66O4 and a molecular weight of 526.89 g/mol. Its IUPAC name is 2,3-didecoxypropyl decanoate.

Molecular Properties

Compound Name2,3-didecoxypropyl decanoate
PubChem CID87344729
Molecular FormulaC33H66O4
Molecular Weight526.89 g/mol
Exact Mass526.50
IUPAC Name2,3-didecoxypropyl decanoate
SMILESCCCCCCCCCCOCC(COC(=O)CCCCCCCCC)OCCCCCCCCCC
InChIInChI=1S/C33H66O4/c1-4-7-10-13-16-19-22-25-28-35-30-32(36-29-26-23-20-17-14-11-8-5-2)31-37-33(34)27-24-21-18-15-12-9-6-3/h32H,4-31H2,1-3H3
InChIKeyDAAOTKDSBJYQMM-UHFFFAOYSA-N
XLogP10.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.89
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
CID 18633107
2,3-dioctadecoxypropyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 147919368
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
[(2R)-2,3-dihexadecoxypropyl] 3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 170658360
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758550
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
CID 131755697
[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 131755696

Frequently Asked Questions

What is the IUPAC name of 2,3-didecoxypropyl decanoate?
The IUPAC name of 2,3-didecoxypropyl decanoate (CID 87344729) is 2,3-didecoxypropyl decanoate.
What is the SMILES notation for 2,3-didecoxypropyl decanoate?
The canonical SMILES for 2,3-didecoxypropyl decanoate is CCCCCCCCCCOCC(COC(=O)CCCCCCCCC)OCCCCCCCCCC.
What is the InChIKey of 2,3-didecoxypropyl decanoate?
The InChIKey is DAAOTKDSBJYQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O4/c1-4-7-10-13-16-19-22-25-28-35-30-32(36-29-26-23-20-17-14-11-8-5-2)31-37-33(34)27-24-21-18-15-12-9-6-3/h32H,4-31H2,1-3H3.
What are the key properties of 2,3-didecoxypropyl decanoate?
2,3-didecoxypropyl decanoate has a molecular weight of 526.89 g/mol, XLogP of 10.35, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-didecoxypropyl decanoate is sourced from PubChem (CID 87344729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).