methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate

C38H59NO3 — CID 91395046

IUPACmethyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate
SMILESCCCCCC(CN)CCC(C)C(C)c1ccc(C(=O)CC(C)C(C)C(CCCC)C(=O)OC)c(-c2ccccc2)c1
InChIInChI=1S/C38H59NO3/c1-8-10-13-16-31(26-39)21-20-27(3)29(5)33-22-23-35(36(25-33)32-17-14-12-15-18-32)37(40)24-28(4)30(6)34(19-11-9-2)38(41)42-7/h12,14-15,17-18,22-23,25,27-31,34H,8-11,13,16,19-21,24,26,39H2,1-7H3
InChIKeyRQBBUFUGPRGFEE-UHFFFAOYSA-N
MW577.89 g/mol
LogP9.85
Rot. Bonds20

About methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate

methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate (PubChem CID 91395046) has the molecular formula C38H59NO3 and a molecular weight of 577.89 g/mol. Its IUPAC name is methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate
PubChem CID91395046
Molecular FormulaC38H59NO3
Molecular Weight577.89 g/mol
Exact Mass577.45
IUPAC Namemethyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate
SMILESCCCCCC(CN)CCC(C)C(C)c1ccc(C(=O)CC(C)C(C)C(CCCC)C(=O)OC)c(-c2ccccc2)c1
InChIInChI=1S/C38H59NO3/c1-8-10-13-16-31(26-39)21-20-27(3)29(5)33-22-23-35(36(25-33)32-17-14-12-15-18-32)37(40)24-28(4)30(6)34(19-11-9-2)38(41)42-7/h12,14-15,17-18,22-23,25,27-31,34H,8-11,13,16,19-21,24,26,39H2,1-7H3
InChIKeyRQBBUFUGPRGFEE-UHFFFAOYSA-N
XLogP9.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.89
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate?
The IUPAC name of methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate (CID 91395046) is methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate.
What is the SMILES notation for methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate?
The canonical SMILES for methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate is CCCCCC(CN)CCC(C)C(C)c1ccc(C(=O)CC(C)C(C)C(CCCC)C(=O)OC)c(-c2ccccc2)c1.
What is the InChIKey of methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate?
The InChIKey is RQBBUFUGPRGFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59NO3/c1-8-10-13-16-31(26-39)21-20-27(3)29(5)33-22-23-35(36(25-33)32-17-14-12-15-18-32)37(40)24-28(4)30(6)34(19-11-9-2)38(41)42-7/h12,14-15,17-18,22-23,25,27-31,34H,8-11,13,16,19-21,24,26,39H2,1-7H3.
What are the key properties of methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate?
methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate has a molecular weight of 577.89 g/mol, XLogP of 9.85, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[6-(aminomethyl)-3-methylundecan-2-yl]-2-phenylphenyl]-2-butyl-3,4-dimethyl-6-oxohexanoate is sourced from PubChem (CID 91395046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).