3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate

C14H26O7 — CID 158830331

IUPAC3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate
SMILESO=C(CCCOCCCC(=O)OCCCO)OCCCO
InChIInChI=1S/C14H26O7/c15-7-3-11-20-13(17)5-1-9-19-10-2-6-14(18)21-12-4-8-16/h15-16H,1-12H2
InChIKeyNSZJQTSTUCRNEY-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.41
Rot. Bonds14

About 3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate

3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate (PubChem CID 158830331) has the molecular formula C14H26O7 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate.

Molecular Properties

Compound Name3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate
PubChem CID158830331
Molecular FormulaC14H26O7
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate
SMILESO=C(CCCOCCCC(=O)OCCCO)OCCCO
InChIInChI=1S/C14H26O7/c15-7-3-11-20-13(17)5-1-9-19-10-2-6-14(18)21-12-4-8-16/h15-16H,1-12H2
InChIKeyNSZJQTSTUCRNEY-UHFFFAOYSA-N
XLogP0.41
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(3-hydroxypropyl) carbonate;bis(4-(4-hydroxybutoxy)butan-1-ol);1-O-[4-(2-hydroxyethoxy)butyl] 6-O-[2-(2-hydroxyethoxy)ethyl] hexanedioate
CID 159552787
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
pentyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469616
12-O-[2-[2-[2-[12-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-12-oxododecanoyl]oxyethoxy]ethoxy]ethyl] 1-O-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl] dodecanedioate
CID 102469729
6-O-[2-(2-hydroxyethoxy)ethyl] 1-O-(2-hydroxyethyl) hexanedioate
CID 87303267
tetradecyl 4-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470338
hexyl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469353
dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate?
The IUPAC name of 3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate (CID 158830331) is 3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate.
What is the SMILES notation for 3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate?
The canonical SMILES for 3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate is O=C(CCCOCCCC(=O)OCCCO)OCCCO.
What is the InChIKey of 3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate?
The InChIKey is NSZJQTSTUCRNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7/c15-7-3-11-20-13(17)5-1-9-19-10-2-6-14(18)21-12-4-8-16/h15-16H,1-12H2.
What are the key properties of 3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate?
3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate has a molecular weight of 306.36 g/mol, XLogP of 0.41, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 4-[4-(3-hydroxypropoxy)-4-oxobutoxy]butanoate is sourced from PubChem (CID 158830331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).