methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

C23H38O5 — CID 98133884

IUPACmethyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCCCCCCCCCCC(=O)C1=C(OC)CC(C)(C)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C23H38O5/c1-6-7-8-9-10-11-12-13-14-15-17(24)19-18(27-4)16-23(2,3)20(21(19)25)22(26)28-5/h20H,6-16H2,1-5H3/t20-/m1/s1
InChIKeyIYDDVEFHLYPXJZ-HXUWFJFHSA-N
MW394.55 g/mol
LogP5.17
Rot. Bonds13

About methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 98133884) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID98133884
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Namemethyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCCCCCCCCCCC(=O)C1=C(OC)CC(C)(C)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C23H38O5/c1-6-7-8-9-10-11-12-13-14-15-17(24)19-18(27-4)16-23(2,3)20(21(19)25)22(26)28-5/h20H,6-16H2,1-5H3/t20-/m1/s1
InChIKeyIYDDVEFHLYPXJZ-HXUWFJFHSA-N
XLogP5.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 4-ethylsulfanyl-6,6-dimethyl-2-oxo-3-pentanoylcyclohex-3-ene-1-carboxylate
CID 4319384
methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 788395
methyl (1R)-2-hydroxy-6,6-dimethyl-3-octadecanimidoyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136719835
methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136857035
methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 2834726
methyl (1R)-5-(hexyliminomethyl)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7369991
methyl (5E)-5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 2834712
methyl 5-(dimethylaminomethylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 3561151
methyl 3-(N-butyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135483692
methyl (1S)-3-(hexyliminomethyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136782857
trans-methyl (1R,5R)-5-butanoyl-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 6543144
methyl (1S)-3-(N-butyl-C-methylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136829070

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate (CID 98133884) is methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate is CCCCCCCCCCCC(=O)C1=C(OC)CC(C)(C)[C@@H](C(=O)OC)C1=O.
What is the InChIKey of methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is IYDDVEFHLYPXJZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H38O5/c1-6-7-8-9-10-11-12-13-14-15-17(24)19-18(27-4)16-23(2,3)20(21(19)25)22(26)28-5/h20H,6-16H2,1-5H3/t20-/m1/s1.
What are the key properties of methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 394.55 g/mol, XLogP of 5.17, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 98133884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).