2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid

C36H52N2O8 — CID 54570510

IUPAC2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid
SMILESC=CCON=C(CCC)C1=C(C(CCCC(=O)O)(C(=O)O)C2=C(C(CCC)=NOCC=C)C(=O)CC(C)(C)C2)CC(C)(C)CC1=O
InChIInChI=1S/C36H52N2O8/c1-9-14-26(37-45-18-11-3)31-24(20-34(5,6)22-28(31)39)36(33(43)44,17-13-16-30(41)42)25-21-35(7,8)23-29(40)32(25)27(15-10-2)38-46-19-12-4/h11-12H,3-4,9-10,13-23H2,1-2,5-8H3,(H,41,42)(H,43,44)
InChIKeyZWXLKMSAQGEKIJ-UHFFFAOYSA-N
MW640.82 g/mol
LogP7.40
Rot. Bonds19

About 2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid

2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid (PubChem CID 54570510) has the molecular formula C36H52N2O8 and a molecular weight of 640.82 g/mol. Its IUPAC name is 2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid.

Molecular Properties

Compound Name2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid
PubChem CID54570510
Molecular FormulaC36H52N2O8
Molecular Weight640.82 g/mol
Exact Mass640.37
IUPAC Name2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid
SMILESC=CCON=C(CCC)C1=C(C(CCCC(=O)O)(C(=O)O)C2=C(C(CCC)=NOCC=C)C(=O)CC(C)(C)C2)CC(C)(C)CC1=O
InChIInChI=1S/C36H52N2O8/c1-9-14-26(37-45-18-11-3)31-24(20-34(5,6)22-28(31)39)36(33(43)44,17-13-16-30(41)42)25-21-35(7,8)23-29(40)32(25)27(15-10-2)38-46-19-12-4/h11-12H,3-4,9-10,13-23H2,1-2,5-8H3,(H,41,42)(H,43,44)
InChIKeyZWXLKMSAQGEKIJ-UHFFFAOYSA-N
XLogP7.40
TPSA151.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate
CID 54354696
2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile
CID 173352015
methyl (1R)-4-methoxy-6,6-dimethyl-2-oxo-3-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-ene-1-carboxylate
CID 40535001
4-(N-ethoxy-C-propylcarbonimidoyl)-1-ethyl-3-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 173406889
methyl (4E)-4-ethoxyimino-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butanoate
CID 135627268
[2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate
CID 54052308
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 135783412
1-N,3-N-diethoxy-5,5-dimethyl-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexane-1,3-diimine
CID 3760075
methyl 3-(N-ethoxy-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 150729161
6-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminohexanoic acid
CID 173263318
(5R)-5-[(2R)-2-ethylsulfanylpropyl]-3-methoxy-2-[(Z)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 40535006
decanedioic acid;3-methoxyprop-1-ene
CID 175934270

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid?
The IUPAC name of 2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid (CID 54570510) is 2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid.
What is the SMILES notation for 2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid?
The canonical SMILES for 2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid is C=CCON=C(CCC)C1=C(C(CCCC(=O)O)(C(=O)O)C2=C(C(CCC)=NOCC=C)C(=O)CC(C)(C)C2)CC(C)(C)CC1=O.
What is the InChIKey of 2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid?
The InChIKey is ZWXLKMSAQGEKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O8/c1-9-14-26(37-45-18-11-3)31-24(20-34(5,6)22-28(31)39)36(33(43)44,17-13-16-30(41)42)25-21-35(7,8)23-29(40)32(25)27(15-10-2)38-46-19-12-4/h11-12H,3-4,9-10,13-23H2,1-2,5-8H3,(H,41,42)(H,43,44).
What are the key properties of 2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid?
2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid has a molecular weight of 640.82 g/mol, XLogP of 7.40, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid is sourced from PubChem (CID 54570510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).