(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid

C22H41NO3 — CID 174957233

IUPAC(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
SMILESCCCCCCCCC/C(C(N)=O)=C(\CCCCCCCCC)C(=O)O
InChIInChI=1S/C22H41NO3/c1-3-5-7-9-11-13-15-17-19(21(23)24)20(22(25)26)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3,(H2,23,24)(H,25,26)/b20-19-
InChIKeyFSOPCBAMMYTCKL-VXPUYCOJSA-N
MW367.57 g/mol
LogP6.13
Rot. Bonds18

About (Z)-3-carbamoyl-2-nonyldodec-2-enoic acid

(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid (PubChem CID 174957233) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is (Z)-3-carbamoyl-2-nonyldodec-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
PubChem CID174957233
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid
SMILESCCCCCCCCC/C(C(N)=O)=C(\CCCCCCCCC)C(=O)O
InChIInChI=1S/C22H41NO3/c1-3-5-7-9-11-13-15-17-19(21(23)24)20(22(25)26)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3,(H2,23,24)(H,25,26)/b20-19-
InChIKeyFSOPCBAMMYTCKL-VXPUYCOJSA-N
XLogP6.13
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 56.13
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

(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-butyl-3-octylbut-2-enedioic acid
CID 54144234
(Z)-dodec-3-ene-1,3,4-tricarboxylic acid
CID 121299760
(E)-3-carbamoyl-19-methyl-2-(16-methylheptadecyl)icos-2-enoic acid
CID 166074987
2-ethyl-3-hydroxynon-2-enamide
CID 173008678
2-hexyl-3-(2-oxooctyl)but-2-enedioic acid
CID 91216022
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
2-butan-2-ylideneoctanoic acid
CID 173391437
2,3-bis(5-methyltridecyl)but-2-enedioic acid
CID 123233302
2-decyl-3-(3-methylbutyl)but-2-enedioic acid
CID 91206427
3-ethyl-2-hexyloctadec-2-enoic acid
CID 87170492
(E)-3-ethyl-2-hexylnon-2-enoic acid
CID 21314370

Frequently Asked Questions

What is the IUPAC name of (Z)-3-carbamoyl-2-nonyldodec-2-enoic acid?
The IUPAC name of (Z)-3-carbamoyl-2-nonyldodec-2-enoic acid (CID 174957233) is (Z)-3-carbamoyl-2-nonyldodec-2-enoic acid.
What is the SMILES notation for (Z)-3-carbamoyl-2-nonyldodec-2-enoic acid?
The canonical SMILES for (Z)-3-carbamoyl-2-nonyldodec-2-enoic acid is CCCCCCCCC/C(C(N)=O)=C(\CCCCCCCCC)C(=O)O.
What is the InChIKey of (Z)-3-carbamoyl-2-nonyldodec-2-enoic acid?
The InChIKey is FSOPCBAMMYTCKL-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H41NO3/c1-3-5-7-9-11-13-15-17-19(21(23)24)20(22(25)26)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3,(H2,23,24)(H,25,26)/b20-19-.
What are the key properties of (Z)-3-carbamoyl-2-nonyldodec-2-enoic acid?
(Z)-3-carbamoyl-2-nonyldodec-2-enoic acid has a molecular weight of 367.57 g/mol, XLogP of 6.13, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-carbamoyl-2-nonyldodec-2-enoic acid is sourced from PubChem (CID 174957233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).