hexyl 3-heptoxypropanoate

C16H32O3 — CID 101325522

IUPAChexyl 3-heptoxypropanoate
SMILESCCCCCCCOCCC(=O)OCCCCCC
InChIInChI=1S/C16H32O3/c1-3-5-7-9-10-13-18-15-12-16(17)19-14-11-8-6-4-2/h3-15H2,1-2H3
InChIKeyQTKYUZODWYOKQN-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.49
Rot. Bonds14

About hexyl 3-heptoxypropanoate

hexyl 3-heptoxypropanoate (PubChem CID 101325522) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is hexyl 3-heptoxypropanoate.

Molecular Properties

Compound Namehexyl 3-heptoxypropanoate
PubChem CID101325522
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Namehexyl 3-heptoxypropanoate
SMILESCCCCCCCOCCC(=O)OCCCCCC
InChIInChI=1S/C16H32O3/c1-3-5-7-9-10-13-18-15-12-16(17)19-14-11-8-6-4-2/h3-15H2,1-2H3
InChIKeyQTKYUZODWYOKQN-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.49
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

propyl 3-(3-octoxy-3-oxopropoxy)propanoate
CID 101454234
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470252
nonyl 4-(2-pentoxyethoxy)butanoate
CID 121470464
octadecyl 4-(2-heptoxyethoxy)butanoate
CID 121469384
decyl 4-(2-decoxyethoxy)butanoate
CID 121470374
hexadecyl 4-(2-dodecoxyethoxy)butanoate
CID 121469473
tetradecyl 4-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470338
hexyl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469353

Frequently Asked Questions

What is the IUPAC name of hexyl 3-heptoxypropanoate?
The IUPAC name of hexyl 3-heptoxypropanoate (CID 101325522) is hexyl 3-heptoxypropanoate.
What is the SMILES notation for hexyl 3-heptoxypropanoate?
The canonical SMILES for hexyl 3-heptoxypropanoate is CCCCCCCOCCC(=O)OCCCCCC.
What is the InChIKey of hexyl 3-heptoxypropanoate?
The InChIKey is QTKYUZODWYOKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-3-5-7-9-10-13-18-15-12-16(17)19-14-11-8-6-4-2/h3-15H2,1-2H3.
What are the key properties of hexyl 3-heptoxypropanoate?
hexyl 3-heptoxypropanoate has a molecular weight of 272.43 g/mol, XLogP of 4.49, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-heptoxypropanoate is sourced from PubChem (CID 101325522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).