methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C19H28O4 — CID 162905899

IUPACmethyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/CC[C@@H](C)O
InChIInChI=1S/C19H28O4/c1-13(7-6-8-14(2)20)9-10-16-15(3)17(21)11-12-19(16,4)18(22)23-5/h7,9-10,14,20H,6,8,11-12H2,1-5H3/b10-9+,13-7+/t14-,19-/m1/s1
InChIKeyKVBYPCQTYBIUJI-KQQIFKFUSA-N
MW320.43 g/mol
LogP3.51
Rot. Bonds6

About methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 162905899) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID162905899
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/CC[C@@H](C)O
InChIInChI=1S/C19H28O4/c1-13(7-6-8-14(2)20)9-10-16-15(3)17(21)11-12-19(16,4)18(22)23-5/h7,9-10,14,20H,6,8,11-12H2,1-5H3/b10-9+,13-7+/t14-,19-/m1/s1
InChIKeyKVBYPCQTYBIUJI-KQQIFKFUSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
Trisporic acid
CID 6450220
Zeaxanthin Monopalmitate
CID 87758815
2-Cyclohexene-1-carboxylic acid, 2-(4-carboxy-3-methyl-1,3-butadienyl)-1,3-dimethyl-4-oxo-, (E,E)-
CID 6446851
Methyl trisporate B
CID 5363311
methyl (1S)-1,3-dimethyl-2-[(1E,3Z)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 13871792
(4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione
CID 15038536
(3S,4S,6S,8R,10E,12E,14S,15R)-3,15-dihydroxy-4,6,8,14-tetramethyl-5,9-dioxoheptadeca-10,12-dienoic acid
CID 15038538
methyl trisporate E
CID 6439886
(4S)-3-[(E)-4-hydroxy-3-(hydroxymethyl)but-1-enyl]-4-(hydroxymethyl)-2,4-dimethylcyclohex-2-en-1-one
CID 11777083
methyl (1S)-3-ethenyl-1-[(E)-hex-4-enoyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 134966153

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 162905899) is methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)[C@]1(C)CCC(=O)C(C)=C1/C=C/C(C)=C/CC[C@@H](C)O.
What is the InChIKey of methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is KVBYPCQTYBIUJI-KQQIFKFUSA-N. The full InChI is InChI=1S/C19H28O4/c1-13(7-6-8-14(2)20)9-10-16-15(3)17(21)11-12-19(16,4)18(22)23-5/h7,9-10,14,20H,6,8,11-12H2,1-5H3/b10-9+,13-7+/t14-,19-/m1/s1.
What are the key properties of methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 162905899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).