2-(2-butoxypropoxy)propyl octadecanoate

C28H56O4 — CID 87698050

IUPAC2-(2-butoxypropoxy)propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C)OCC(C)OCCCC
InChIInChI=1S/C28H56O4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(29)32-25-27(4)31-24-26(3)30-23-8-6-2/h26-27H,5-25H2,1-4H3
InChIKeyQCNIFQZHRCOVSR-UHFFFAOYSA-N
MW456.75 g/mol
LogP8.40
Rot. Bonds25

About 2-(2-butoxypropoxy)propyl octadecanoate

2-(2-butoxypropoxy)propyl octadecanoate (PubChem CID 87698050) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is 2-(2-butoxypropoxy)propyl octadecanoate.

Molecular Properties

Compound Name2-(2-butoxypropoxy)propyl octadecanoate
PubChem CID87698050
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Name2-(2-butoxypropoxy)propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(C)OCC(C)OCCCC
InChIInChI=1S/C28H56O4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(29)32-25-27(4)31-24-26(3)30-23-8-6-2/h26-27H,5-25H2,1-4H3
InChIKeyQCNIFQZHRCOVSR-UHFFFAOYSA-N
XLogP8.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-butoxypropoxy)propyl octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-tetradecoxypropyl tetradecanoate
CID 170841381
2-(2-hydroxypropoxy)propyl octanoate
CID 22496683
2-(2-ethoxypropoxy)propyl pentanoate
CID 87425057
2-(2-heptoxypropoxy)propyl acetate
CID 155100621
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxypropoxy)propyl octadecanoate?
The IUPAC name of 2-(2-butoxypropoxy)propyl octadecanoate (CID 87698050) is 2-(2-butoxypropoxy)propyl octadecanoate.
What is the SMILES notation for 2-(2-butoxypropoxy)propyl octadecanoate?
The canonical SMILES for 2-(2-butoxypropoxy)propyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(C)OCC(C)OCCCC.
What is the InChIKey of 2-(2-butoxypropoxy)propyl octadecanoate?
The InChIKey is QCNIFQZHRCOVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(29)32-25-27(4)31-24-26(3)30-23-8-6-2/h26-27H,5-25H2,1-4H3.
What are the key properties of 2-(2-butoxypropoxy)propyl octadecanoate?
2-(2-butoxypropoxy)propyl octadecanoate has a molecular weight of 456.75 g/mol, XLogP of 8.40, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxypropoxy)propyl octadecanoate is sourced from PubChem (CID 87698050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).