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

C23H29NO5 — CID 54354696

IUPAC[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate
SMILESC=CCON=C(CCC)C1=C(OC(=O)c2ccccc2OC)CC(C)(C)CC1=O
InChIInChI=1S/C23H29NO5/c1-6-10-17(24-28-13-7-2)21-18(25)14-23(3,4)15-20(21)29-22(26)16-11-8-9-12-19(16)27-5/h7-9,11-12H,2,6,10,13-15H2,1,3-5H3
InChIKeyUIHKHHUIUSHPMT-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.85
Rot. Bonds9

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

[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate (PubChem CID 54354696) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate
PubChem CID54354696
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate
SMILESC=CCON=C(CCC)C1=C(OC(=O)c2ccccc2OC)CC(C)(C)CC1=O
InChIInChI=1S/C23H29NO5/c1-6-10-17(24-28-13-7-2)21-18(25)14-23(3,4)15-20(21)29-22(26)16-11-8-9-12-19(16)27-5/h7-9,11-12H,2,6,10,13-15H2,1,3-5H3
InChIKeyUIHKHHUIUSHPMT-UHFFFAOYSA-N
XLogP4.85
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate with MolForge

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Related Compounds

[2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate
CID 54052308
2,2-bis[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl]hexanedioic acid
CID 54570510
2-hydroxy-6,6-dimethyl-4-oxo-3-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohex-2-ene-1-carbonitrile
CID 173352015
[2-(N-ethoxy-C-pentylcarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-methylbenzenesulfonate
CID 54407681
[2-ethoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl] 2-methoxybenzoate
CID 3996936
(2-methoxy-4-prop-2-enylphenyl) 2-ethoxybenzoate
CID 54364867
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-methoxyphenyl)iminopentyl]-N-(2-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476274
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339
methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate
CID 135526392
1-[2-(2-methoxyphenyl)-2-oxoethyl]-4,4-dimethylpiperidine-2,6-dione
CID 62933610
2-oxoethyl 2-methoxybenzoate
CID 87871956
prop-2-enyl 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848507

Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate?
The IUPAC name of [5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate (CID 54354696) is [5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate.
What is the SMILES notation for [5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate?
The canonical SMILES for [5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate is C=CCON=C(CCC)C1=C(OC(=O)c2ccccc2OC)CC(C)(C)CC1=O.
What is the InChIKey of [5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate?
The InChIKey is UIHKHHUIUSHPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-6-10-17(24-28-13-7-2)21-18(25)14-23(3,4)15-20(21)29-22(26)16-11-8-9-12-19(16)27-5/h7-9,11-12H,2,6,10,13-15H2,1,3-5H3.
What are the key properties of [5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate?
[5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate has a molecular weight of 399.49 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-3-oxo-2-(N-prop-2-enoxy-C-propylcarbonimidoyl)cyclohexen-1-yl] 2-methoxybenzoate is sourced from PubChem (CID 54354696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).