7-methyloctyl 4-(2-undecoxyethoxy)butanoate

C26H52O4 — CID 140909659

IUPAC7-methyloctyl 4-(2-undecoxyethoxy)butanoate
SMILESCCCCCCCCCCCOCCOCCCC(=O)OCCCCCCC(C)C
InChIInChI=1S/C26H52O4/c1-4-5-6-7-8-9-10-12-15-20-28-23-24-29-21-17-19-26(27)30-22-16-13-11-14-18-25(2)3/h25H,4-24H2,1-3H3
InChIKeyHQSUVHGWQNLPNI-UHFFFAOYSA-N
MW428.70 g/mol
LogP7.48
Rot. Bonds24

About 7-methyloctyl 4-(2-undecoxyethoxy)butanoate

7-methyloctyl 4-(2-undecoxyethoxy)butanoate (PubChem CID 140909659) has the molecular formula C26H52O4 and a molecular weight of 428.70 g/mol. Its IUPAC name is 7-methyloctyl 4-(2-undecoxyethoxy)butanoate.

Molecular Properties

Compound Name7-methyloctyl 4-(2-undecoxyethoxy)butanoate
PubChem CID140909659
Molecular FormulaC26H52O4
Molecular Weight428.70 g/mol
Exact Mass428.39
IUPAC Name7-methyloctyl 4-(2-undecoxyethoxy)butanoate
SMILESCCCCCCCCCCCOCCOCCCC(=O)OCCCCCCC(C)C
InChIInChI=1S/C26H52O4/c1-4-5-6-7-8-9-10-12-15-20-28-23-24-29-21-17-19-26(27)30-22-16-13-11-14-18-25(2)3/h25H,4-24H2,1-3H3
InChIKeyHQSUVHGWQNLPNI-UHFFFAOYSA-N
XLogP7.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.48
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

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-(2-octoxyethoxy)ethoxy]butanoate
CID 140909661
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-undecoxyethoxy)butanoate?
The IUPAC name of 7-methyloctyl 4-(2-undecoxyethoxy)butanoate (CID 140909659) is 7-methyloctyl 4-(2-undecoxyethoxy)butanoate.
What is the SMILES notation for 7-methyloctyl 4-(2-undecoxyethoxy)butanoate?
The canonical SMILES for 7-methyloctyl 4-(2-undecoxyethoxy)butanoate is CCCCCCCCCCCOCCOCCCC(=O)OCCCCCCC(C)C.
What is the InChIKey of 7-methyloctyl 4-(2-undecoxyethoxy)butanoate?
The InChIKey is HQSUVHGWQNLPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O4/c1-4-5-6-7-8-9-10-12-15-20-28-23-24-29-21-17-19-26(27)30-22-16-13-11-14-18-25(2)3/h25H,4-24H2,1-3H3.
What are the key properties of 7-methyloctyl 4-(2-undecoxyethoxy)butanoate?
7-methyloctyl 4-(2-undecoxyethoxy)butanoate has a molecular weight of 428.70 g/mol, XLogP of 7.48, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 4-(2-undecoxyethoxy)butanoate is sourced from PubChem (CID 140909659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).