2-tetradecoxypropyl tetradecanoate

C31H62O3 — CID 170841381

IUPAC2-tetradecoxypropyl tetradecanoate
SMILESCCCCCCCCCCCCCCOC(C)COC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H62O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-30(3)29-34-31(32)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3
InChIKeyVGSTZBRBXYNZAL-UHFFFAOYSA-N
MW482.83 g/mol
LogP10.34
Rot. Bonds28

About 2-tetradecoxypropyl tetradecanoate

2-tetradecoxypropyl tetradecanoate (PubChem CID 170841381) has the molecular formula C31H62O3 and a molecular weight of 482.83 g/mol. Its IUPAC name is 2-tetradecoxypropyl tetradecanoate.

Molecular Properties

Compound Name2-tetradecoxypropyl tetradecanoate
PubChem CID170841381
Molecular FormulaC31H62O3
Molecular Weight482.83 g/mol
Exact Mass482.47
IUPAC Name2-tetradecoxypropyl tetradecanoate
SMILESCCCCCCCCCCCCCCOC(C)COC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H62O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-30(3)29-34-31(32)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3
InChIKeyVGSTZBRBXYNZAL-UHFFFAOYSA-N
XLogP10.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.83
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxypropoxy)propyl octadecanoate
CID 87698050
2-(2-hydroxypropoxy)propyl octanoate
CID 22496683
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2,3-didecoxypropyl decanoate
CID 87344729
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499

Frequently Asked Questions

What is the IUPAC name of 2-tetradecoxypropyl tetradecanoate?
The IUPAC name of 2-tetradecoxypropyl tetradecanoate (CID 170841381) is 2-tetradecoxypropyl tetradecanoate.
What is the SMILES notation for 2-tetradecoxypropyl tetradecanoate?
The canonical SMILES for 2-tetradecoxypropyl tetradecanoate is CCCCCCCCCCCCCCOC(C)COC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 2-tetradecoxypropyl tetradecanoate?
The InChIKey is VGSTZBRBXYNZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-30(3)29-34-31(32)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3.
What are the key properties of 2-tetradecoxypropyl tetradecanoate?
2-tetradecoxypropyl tetradecanoate has a molecular weight of 482.83 g/mol, XLogP of 10.34, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecoxypropyl tetradecanoate is sourced from PubChem (CID 170841381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).