(E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid

C40H77NO3 — CID 166074987

IUPAC(E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid
SMILESCC(C)CCCCCCCCCCCCCCC/C(C(N)=O)=C(/CCCCCCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C40H77NO3/c1-35(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37(39(41)42)38(40(43)44)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36(3)4/h35-36H,5-34H2,1-4H3,(H2,41,42)(H,43,44)/b38-37+
InChIKeyWOXKBNLSITUUQO-HEFFKOSUSA-N
MW620.06 g/mol
LogP12.87
Rot. Bonds34

About (E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid

(E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid (PubChem CID 166074987) has the molecular formula C40H77NO3 and a molecular weight of 620.06 g/mol. Its IUPAC name is (E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid.

Molecular Properties

Compound Name(E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid
PubChem CID166074987
Molecular FormulaC40H77NO3
Molecular Weight620.06 g/mol
Exact Mass619.59
IUPAC Name(E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid
SMILESCC(C)CCCCCCCCCCCCCCC/C(C(N)=O)=C(/CCCCCCCCCCCCCCCC(C)C)C(=O)O
InChIInChI=1S/C40H77NO3/c1-35(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37(39(41)42)38(40(43)44)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36(3)4/h35-36H,5-34H2,1-4H3,(H2,41,42)(H,43,44)/b38-37+
InChIKeyWOXKBNLSITUUQO-HEFFKOSUSA-N
XLogP12.87
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.06
LogP ≤ 512.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-bis(16-methylheptadecyl)but-2-enedioic acid;bis(16-methylheptadecyl) 2-hydroxybutanedioate
CID 175727196
2-decyl-3-(3-methylbutyl)but-2-enedioic acid
CID 91206427
16-methylheptadecanoic acid
CID 87200881
2,3-bis(5-methyltridecyl)but-2-enedioic acid
CID 123233302
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
λ2-plumbane;6-methylheptanoic acid
CID 175289081
18-methylnonadecan-2-one
CID 90921447
2,16-dimethylheptadecan-6-one
CID 158111781
6-methylheptanoic acid;vanadium
CID 174623955

Frequently Asked Questions

What is the IUPAC name of (E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid?
The IUPAC name of (E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid (CID 166074987) is (E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid.
What is the SMILES notation for (E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid?
The canonical SMILES for (E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid is CC(C)CCCCCCCCCCCCCCC/C(C(N)=O)=C(/CCCCCCCCCCCCCCCC(C)C)C(=O)O.
What is the InChIKey of (E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid?
The InChIKey is WOXKBNLSITUUQO-HEFFKOSUSA-N. The full InChI is InChI=1S/C40H77NO3/c1-35(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37(39(41)42)38(40(43)44)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36(3)4/h35-36H,5-34H2,1-4H3,(H2,41,42)(H,43,44)/b38-37+.
What are the key properties of (E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid?
(E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid has a molecular weight of 620.06 g/mol, XLogP of 12.87, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid is sourced from PubChem (CID 166074987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).