7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate

C25H50O5 — CID 140909661

IUPAC7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCOCCOCCOCCCC(=O)OCCCCCCC(C)C
InChIInChI=1S/C25H50O5/c1-4-5-6-7-9-12-17-27-20-22-29-23-21-28-18-14-16-25(26)30-19-13-10-8-11-15-24(2)3/h24H,4-23H2,1-3H3
InChIKeyONFYLDPDARHJLC-UHFFFAOYSA-N
MW430.67 g/mol
LogP6.33
Rot. Bonds24

About 7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate

7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate (PubChem CID 140909661) has the molecular formula C25H50O5 and a molecular weight of 430.67 g/mol. Its IUPAC name is 7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Name7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
PubChem CID140909661
Molecular FormulaC25H50O5
Molecular Weight430.67 g/mol
Exact Mass430.37
IUPAC Name7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCOCCOCCOCCCC(=O)OCCCCCCC(C)C
InChIInChI=1S/C25H50O5/c1-4-5-6-7-9-12-17-27-20-22-29-23-21-28-18-14-16-25(26)30-19-13-10-8-11-15-24(2)3/h24H,4-23H2,1-3H3
InChIKeyONFYLDPDARHJLC-UHFFFAOYSA-N
XLogP6.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 56.33
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

8-methylnonyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469817
16-methylheptadecyl 4-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470253
7-methyloctyl 4-(2-undecoxyethoxy)butanoate
CID 140909659
tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469489
tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470060
hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470078
7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 140909665
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate?
The IUPAC name of 7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate (CID 140909661) is 7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for 7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate?
The canonical SMILES for 7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate is CCCCCCCCOCCOCCOCCCC(=O)OCCCCCCC(C)C.
What is the InChIKey of 7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate?
The InChIKey is ONFYLDPDARHJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O5/c1-4-5-6-7-9-12-17-27-20-22-29-23-21-28-18-14-16-25(26)30-19-13-10-8-11-15-24(2)3/h24H,4-23H2,1-3H3.
What are the key properties of 7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate?
7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate has a molecular weight of 430.67 g/mol, XLogP of 6.33, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 140909661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).