octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate

C27H54O6 — CID 175295487

IUPACoctyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate
SMILESCCCCCCCCOC(=O)C(CCCC)CCOCCOCCOCCOCCC(C)C
InChIInChI=1S/C27H54O6/c1-5-7-9-10-11-12-16-33-27(28)26(13-8-6-2)15-18-30-20-22-32-24-23-31-21-19-29-17-14-25(3)4/h25-26H,5-24H2,1-4H3
InChIKeySMCSXLKEJJXHMZ-UHFFFAOYSA-N
MW474.72 g/mol
LogP6.20
Rot. Bonds26

About octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate

octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate (PubChem CID 175295487) has the molecular formula C27H54O6 and a molecular weight of 474.72 g/mol. Its IUPAC name is octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate.

Molecular Properties

Compound Nameoctyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate
PubChem CID175295487
Molecular FormulaC27H54O6
Molecular Weight474.72 g/mol
Exact Mass474.39
IUPAC Nameoctyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate
SMILESCCCCCCCCOC(=O)C(CCCC)CCOCCOCCOCCOCCC(C)C
InChIInChI=1S/C27H54O6/c1-5-7-9-10-11-12-16-33-27(28)26(13-8-6-2)15-18-30-20-22-32-24-23-31-21-19-29-17-14-25(3)4/h25-26H,5-24H2,1-4H3
InChIKeySMCSXLKEJJXHMZ-UHFFFAOYSA-N
XLogP6.20
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 56.20
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

octyl 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]hexanoate
CID 174785612
decyl 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]octanoate
CID 174785591
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835
tetradecyl 2-butylhexanoate
CID 91318887
octyl 2-butyldocosanoate
CID 174740469
decyl 2-hexyltetradecanoate
CID 57466026
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-hexylpentadecanoate
CID 175318740
hexadecyl 2-hexylicosanoate
CID 87088758
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610

Frequently Asked Questions

What is the IUPAC name of octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate?
The IUPAC name of octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate (CID 175295487) is octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate.
What is the SMILES notation for octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate?
The canonical SMILES for octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate is CCCCCCCCOC(=O)C(CCCC)CCOCCOCCOCCOCCC(C)C.
What is the InChIKey of octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate?
The InChIKey is SMCSXLKEJJXHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O6/c1-5-7-9-10-11-12-16-33-27(28)26(13-8-6-2)15-18-30-20-22-32-24-23-31-21-19-29-17-14-25(3)4/h25-26H,5-24H2,1-4H3.
What are the key properties of octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate?
octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate has a molecular weight of 474.72 g/mol, XLogP of 6.20, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]hexanoate is sourced from PubChem (CID 175295487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).