(3,5-dihexylphenyl)methyl 8-aminooctanoate

C27H47NO2 — CID 169107640

IUPAC(3,5-dihexylphenyl)methyl 8-aminooctanoate
SMILESCCCCCCc1cc(CCCCCC)cc(COC(=O)CCCCCCCN)c1
InChIInChI=1S/C27H47NO2/c1-3-5-7-12-16-24-20-25(17-13-8-6-4-2)22-26(21-24)23-30-27(29)18-14-10-9-11-15-19-28/h20-22H,3-19,23,28H2,1-2H3
InChIKeyNVLQJEYPQSFDEQ-UHFFFAOYSA-N
MW417.68 g/mol
LogP7.27
Rot. Bonds19

About (3,5-dihexylphenyl)methyl 8-aminooctanoate

(3,5-dihexylphenyl)methyl 8-aminooctanoate (PubChem CID 169107640) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is (3,5-dihexylphenyl)methyl 8-aminooctanoate.

Molecular Properties

Compound Name(3,5-dihexylphenyl)methyl 8-aminooctanoate
PubChem CID169107640
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Name(3,5-dihexylphenyl)methyl 8-aminooctanoate
SMILESCCCCCCc1cc(CCCCCC)cc(COC(=O)CCCCCCCN)c1
InChIInChI=1S/C27H47NO2/c1-3-5-7-12-16-24-20-25(17-13-8-6-4-2)22-26(21-24)23-30-27(29)18-14-10-9-11-15-19-28/h20-22H,3-19,23,28H2,1-2H3
InChIKeyNVLQJEYPQSFDEQ-UHFFFAOYSA-N
XLogP7.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-aminoheptanoic acid;benzyl octanoate
CID 160732749
[3-decyl-5-(hydroxymethyl)phenyl]methyl 4,4-dioctoxybutanoate
CID 174147219
(4-propylphenyl)methyl decanoate
CID 23119708
benzyl heptadecanoate
CID 522569
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
decan-1-amine;hydroxymethyl docosanoate
CID 159628132
4-aminobutyl decanoate
CID 57039982
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389
(3,4-dibromophenyl)methyl tetradecanoate
CID 23119739
1-O-ethyl 10-O-[[3-(methylaminomethyl)-5-[(9-octoxy-9-oxononanoyl)oxymethyl]phenyl]methyl] decanedioate;octane
CID 144696114

Frequently Asked Questions

What is the IUPAC name of (3,5-dihexylphenyl)methyl 8-aminooctanoate?
The IUPAC name of (3,5-dihexylphenyl)methyl 8-aminooctanoate (CID 169107640) is (3,5-dihexylphenyl)methyl 8-aminooctanoate.
What is the SMILES notation for (3,5-dihexylphenyl)methyl 8-aminooctanoate?
The canonical SMILES for (3,5-dihexylphenyl)methyl 8-aminooctanoate is CCCCCCc1cc(CCCCCC)cc(COC(=O)CCCCCCCN)c1.
What is the InChIKey of (3,5-dihexylphenyl)methyl 8-aminooctanoate?
The InChIKey is NVLQJEYPQSFDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO2/c1-3-5-7-12-16-24-20-25(17-13-8-6-4-2)22-26(21-24)23-30-27(29)18-14-10-9-11-15-19-28/h20-22H,3-19,23,28H2,1-2H3.
What are the key properties of (3,5-dihexylphenyl)methyl 8-aminooctanoate?
(3,5-dihexylphenyl)methyl 8-aminooctanoate has a molecular weight of 417.68 g/mol, XLogP of 7.27, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihexylphenyl)methyl 8-aminooctanoate is sourced from PubChem (CID 169107640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).