7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate

C20H40O4 — CID 140909665

IUPAC7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
SMILESCC(C)CCCCCCOC(=O)CCCOCCOCCC(C)C
InChIInChI=1S/C20H40O4/c1-18(2)10-7-5-6-8-14-24-20(21)11-9-13-22-16-17-23-15-12-19(3)4/h18-19H,5-17H2,1-4H3
InChIKeyYXSKOXNEWBLPDQ-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.00
Rot. Bonds17

About 7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate

7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate (PubChem CID 140909665) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate.

Molecular Properties

Compound Name7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
PubChem CID140909665
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
SMILESCC(C)CCCCCCOC(=O)CCCOCCOCCC(C)C
InChIInChI=1S/C20H40O4/c1-18(2)10-7-5-6-8-14-24-20(21)11-9-13-22-16-17-23-15-12-19(3)4/h18-19H,5-17H2,1-4H3
InChIKeyYXSKOXNEWBLPDQ-UHFFFAOYSA-N
XLogP5.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 55.00
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-methoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470117
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-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 140909679
tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469489
tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470060
7-methyloctyl 4-(2-undecoxyethoxy)butanoate
CID 140909659
7-methyloctyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 140909661
hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470078
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate?
The IUPAC name of 7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate (CID 140909665) is 7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate.
What is the SMILES notation for 7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate?
The canonical SMILES for 7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate is CC(C)CCCCCCOC(=O)CCCOCCOCCC(C)C.
What is the InChIKey of 7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate?
The InChIKey is YXSKOXNEWBLPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4/c1-18(2)10-7-5-6-8-14-24-20(21)11-9-13-22-16-17-23-15-12-19(3)4/h18-19H,5-17H2,1-4H3.
What are the key properties of 7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate?
7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate has a molecular weight of 344.54 g/mol, XLogP of 5.00, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 4-[2-(3-methylbutoxy)ethoxy]butanoate is sourced from PubChem (CID 140909665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).