heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate

C27H54O6 — CID 121469872

IUPACheptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCCOCCOCCOCCOCCCC(=O)OC(C)CCCCC
InChIInChI=1S/C27H54O6/c1-4-6-8-9-10-11-12-14-18-29-20-22-31-24-25-32-23-21-30-19-15-17-27(28)33-26(3)16-13-7-5-2/h26H,4-25H2,1-3H3
InChIKeyODVMWLBRCIOFNK-UHFFFAOYSA-N
MW474.72 g/mol
LogP6.49
Rot. Bonds27

About heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate

heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 121469872) has the molecular formula C27H54O6 and a molecular weight of 474.72 g/mol. Its IUPAC name is heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Nameheptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
PubChem CID121469872
Molecular FormulaC27H54O6
Molecular Weight474.72 g/mol
Exact Mass474.39
IUPAC Nameheptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCCOCCOCCOCCOCCCC(=O)OC(C)CCCCC
InChIInChI=1S/C27H54O6/c1-4-6-8-9-10-11-12-14-18-29-20-22-31-24-25-32-23-21-30-19-15-17-27(28)33-26(3)16-13-7-5-2/h26H,4-25H2,1-3H3
InChIKeyODVMWLBRCIOFNK-UHFFFAOYSA-N
XLogP6.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptan-2-yl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470189
heptan-2-yl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
CID 121470234
octan-2-yl 4-(2-nonoxyethoxy)butanoate
CID 121469741
octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469685
octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469926
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
heptadecan-2-yl tetradecanoate
CID 54293612
octatriacontan-2-yl dodecanoate
CID 174214599
propan-2-yl 4-(2-dodecoxyethoxy)butanoate
CID 121469783

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate (CID 121469872) is heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate is CCCCCCCCCCOCCOCCOCCOCCCC(=O)OC(C)CCCCC.
What is the InChIKey of heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate?
The InChIKey is ODVMWLBRCIOFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O6/c1-4-6-8-9-10-11-12-14-18-29-20-22-31-24-25-32-23-21-30-19-15-17-27(28)33-26(3)16-13-7-5-2/h26H,4-25H2,1-3H3.
What are the key properties of heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate?
heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 474.72 g/mol, XLogP of 6.49, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121469872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).