octadecyl 4-(2-heptoxyethoxy)butanoate

C31H62O4 — CID 121469384

IUPACoctadecyl 4-(2-heptoxyethoxy)butanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCCCCCC
InChIInChI=1S/C31H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28-35-31(32)25-24-27-34-30-29-33-26-22-20-8-6-4-2/h3-30H2,1-2H3
InChIKeyFYLYZLIOHGKVHM-UHFFFAOYSA-N
MW498.83 g/mol
LogP9.57
Rot. Bonds30

About octadecyl 4-(2-heptoxyethoxy)butanoate

octadecyl 4-(2-heptoxyethoxy)butanoate (PubChem CID 121469384) has the molecular formula C31H62O4 and a molecular weight of 498.83 g/mol. Its IUPAC name is octadecyl 4-(2-heptoxyethoxy)butanoate.

Molecular Properties

Compound Nameoctadecyl 4-(2-heptoxyethoxy)butanoate
PubChem CID121469384
Molecular FormulaC31H62O4
Molecular Weight498.83 g/mol
Exact Mass498.46
IUPAC Nameoctadecyl 4-(2-heptoxyethoxy)butanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCCCCCC
InChIInChI=1S/C31H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28-35-31(32)25-24-27-34-30-29-33-26-22-20-8-6-4-2/h3-30H2,1-2H3
InChIKeyFYLYZLIOHGKVHM-UHFFFAOYSA-N
XLogP9.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.83
LogP ≤ 59.57
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
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
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 octadecyl 4-(2-heptoxyethoxy)butanoate?
The IUPAC name of octadecyl 4-(2-heptoxyethoxy)butanoate (CID 121469384) is octadecyl 4-(2-heptoxyethoxy)butanoate.
What is the SMILES notation for octadecyl 4-(2-heptoxyethoxy)butanoate?
The canonical SMILES for octadecyl 4-(2-heptoxyethoxy)butanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCCCCCC.
What is the InChIKey of octadecyl 4-(2-heptoxyethoxy)butanoate?
The InChIKey is FYLYZLIOHGKVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28-35-31(32)25-24-27-34-30-29-33-26-22-20-8-6-4-2/h3-30H2,1-2H3.
What are the key properties of octadecyl 4-(2-heptoxyethoxy)butanoate?
octadecyl 4-(2-heptoxyethoxy)butanoate has a molecular weight of 498.83 g/mol, XLogP of 9.57, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 4-(2-heptoxyethoxy)butanoate is sourced from PubChem (CID 121469384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).