octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate

C21H42O5 — CID 121469926

IUPACoctan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCC(C)OC(=O)CCCOCCOCCOCCC(C)C
InChIInChI=1S/C21H42O5/c1-5-6-7-8-10-20(4)26-21(22)11-9-13-23-15-17-25-18-16-24-14-12-19(2)3/h19-20H,5-18H2,1-4H3
InChIKeySSJCGEZLJVQKHR-UHFFFAOYSA-N
MW374.56 g/mol
LogP4.76
Rot. Bonds19

About octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate

octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate (PubChem CID 121469926) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Nameoctan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
PubChem CID121469926
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Nameoctan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCC(C)OC(=O)CCCOCCOCCOCCC(C)C
InChIInChI=1S/C21H42O5/c1-5-6-7-8-10-20(4)26-21(22)11-9-13-23-15-17-25-18-16-24-14-12-19(2)3/h19-20H,5-18H2,1-4H3
InChIKeySSJCGEZLJVQKHR-UHFFFAOYSA-N
XLogP4.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
heptan-2-yl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469872
octan-2-yl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469685
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
heptadecan-2-yl tetradecanoate
CID 54293612
dioctan-2-yl pentanedioate
CID 71404705
octatriacontan-2-yl dodecanoate
CID 174214599
tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470060

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate (CID 121469926) is octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate is CCCCCCC(C)OC(=O)CCCOCCOCCOCCC(C)C.
What is the InChIKey of octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate?
The InChIKey is SSJCGEZLJVQKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O5/c1-5-6-7-8-10-20(4)26-21(22)11-9-13-23-15-17-25-18-16-24-14-12-19(2)3/h19-20H,5-18H2,1-4H3.
What are the key properties of octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate?
octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate has a molecular weight of 374.56 g/mol, XLogP of 4.76, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121469926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).