hexadecyl 4-(2-dodecoxyethoxy)butanoate

C34H68O4 — CID 121469473

IUPAChexadecyl 4-(2-dodecoxyethoxy)butanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCCCCCCCCCCC
InChIInChI=1S/C34H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31-38-34(35)28-27-30-37-33-32-36-29-25-23-21-19-14-12-10-8-6-4-2/h3-33H2,1-2H3
InChIKeyIORRPTOGVJVJQI-UHFFFAOYSA-N
MW540.91 g/mol
LogP10.75
Rot. Bonds33

About hexadecyl 4-(2-dodecoxyethoxy)butanoate

hexadecyl 4-(2-dodecoxyethoxy)butanoate (PubChem CID 121469473) has the molecular formula C34H68O4 and a molecular weight of 540.91 g/mol. Its IUPAC name is hexadecyl 4-(2-dodecoxyethoxy)butanoate.

Molecular Properties

Compound Namehexadecyl 4-(2-dodecoxyethoxy)butanoate
PubChem CID121469473
Molecular FormulaC34H68O4
Molecular Weight540.91 g/mol
Exact Mass540.51
IUPAC Namehexadecyl 4-(2-dodecoxyethoxy)butanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCCCCCCCCCCC
InChIInChI=1S/C34H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31-38-34(35)28-27-30-37-33-32-36-29-25-23-21-19-14-12-10-8-6-4-2/h3-33H2,1-2H3
InChIKeyIORRPTOGVJVJQI-UHFFFAOYSA-N
XLogP10.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.91
LogP ≤ 510.75
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

dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
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
tetradecyl 4-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470338
hexyl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469353
heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469588
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-(2-dodecoxyethoxy)butanoate?
The IUPAC name of hexadecyl 4-(2-dodecoxyethoxy)butanoate (CID 121469473) is hexadecyl 4-(2-dodecoxyethoxy)butanoate.
What is the SMILES notation for hexadecyl 4-(2-dodecoxyethoxy)butanoate?
The canonical SMILES for hexadecyl 4-(2-dodecoxyethoxy)butanoate is CCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCCCCCCCCCCC.
What is the InChIKey of hexadecyl 4-(2-dodecoxyethoxy)butanoate?
The InChIKey is IORRPTOGVJVJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-31-38-34(35)28-27-30-37-33-32-36-29-25-23-21-19-14-12-10-8-6-4-2/h3-33H2,1-2H3.
What are the key properties of hexadecyl 4-(2-dodecoxyethoxy)butanoate?
hexadecyl 4-(2-dodecoxyethoxy)butanoate has a molecular weight of 540.91 g/mol, XLogP of 10.75, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-(2-dodecoxyethoxy)butanoate is sourced from PubChem (CID 121469473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).