3-methylbutyl 4,4-di(nonoxy)butanoate

C27H54O4 — CID 170937742

IUPAC3-methylbutyl 4,4-di(nonoxy)butanoate
SMILESCCCCCCCCCOC(CCC(=O)OCCC(C)C)OCCCCCCCCC
InChIInChI=1S/C27H54O4/c1-5-7-9-11-13-15-17-22-30-27(20-19-26(28)29-24-21-25(3)4)31-23-18-16-14-12-10-8-6-2/h25,27H,5-24H2,1-4H3
InChIKeyLNVHSCKHJOWVAR-UHFFFAOYSA-N
MW442.73 g/mol
LogP8.22
Rot. Bonds24

About 3-methylbutyl 4,4-di(nonoxy)butanoate

3-methylbutyl 4,4-di(nonoxy)butanoate (PubChem CID 170937742) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is 3-methylbutyl 4,4-di(nonoxy)butanoate.

Molecular Properties

Compound Name3-methylbutyl 4,4-di(nonoxy)butanoate
PubChem CID170937742
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Name3-methylbutyl 4,4-di(nonoxy)butanoate
SMILESCCCCCCCCCOC(CCC(=O)OCCC(C)C)OCCCCCCCCC
InChIInChI=1S/C27H54O4/c1-5-7-9-11-13-15-17-22-30-27(20-19-26(28)29-24-21-25(3)4)31-23-18-16-14-12-10-8-6-2/h25,27H,5-24H2,1-4H3
InChIKeyLNVHSCKHJOWVAR-UHFFFAOYSA-N
XLogP8.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
octyl 6,6-dioctoxyhexanoate
CID 118168748
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
3-methylbutyl nonadecanoate
CID 139899156
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
butyl 7,7-dibutoxyheptanoate
CID 545414
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
6-methyl-1,1-dioctoxyheptane
CID 171428766
12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate
CID 155246040

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4,4-di(nonoxy)butanoate?
The IUPAC name of 3-methylbutyl 4,4-di(nonoxy)butanoate (CID 170937742) is 3-methylbutyl 4,4-di(nonoxy)butanoate.
What is the SMILES notation for 3-methylbutyl 4,4-di(nonoxy)butanoate?
The canonical SMILES for 3-methylbutyl 4,4-di(nonoxy)butanoate is CCCCCCCCCOC(CCC(=O)OCCC(C)C)OCCCCCCCCC.
What is the InChIKey of 3-methylbutyl 4,4-di(nonoxy)butanoate?
The InChIKey is LNVHSCKHJOWVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O4/c1-5-7-9-11-13-15-17-22-30-27(20-19-26(28)29-24-21-25(3)4)31-23-18-16-14-12-10-8-6-2/h25,27H,5-24H2,1-4H3.
What are the key properties of 3-methylbutyl 4,4-di(nonoxy)butanoate?
3-methylbutyl 4,4-di(nonoxy)butanoate has a molecular weight of 442.73 g/mol, XLogP of 8.22, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4,4-di(nonoxy)butanoate is sourced from PubChem (CID 170937742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).