methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate

C21H32O3 — CID 21160277

IUPACmethyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate
SMILESCOC(=O)/C(=C\C=C\C(C)[C@H]1CCC(C)=C[C@H]1O)CCC=C(C)C
InChIInChI=1S/C21H32O3/c1-15(2)8-6-10-18(21(23)24-5)11-7-9-17(4)19-13-12-16(3)14-20(19)22/h7-9,11,14,17,19-20,22H,6,10,12-13H2,1-5H3/b9-7+,18-11-/t17?,19-,20-/m1/s1
InChIKeyWTNBCRZULAFBRS-GUGUGLDISA-N
MW332.48 g/mol
LogP4.74
Rot. Bonds7

About methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate

methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate (PubChem CID 21160277) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate
PubChem CID21160277
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate
SMILESCOC(=O)/C(=C\C=C\C(C)[C@H]1CCC(C)=C[C@H]1O)CCC=C(C)C
InChIInChI=1S/C21H32O3/c1-15(2)8-6-10-18(21(23)24-5)11-7-9-17(4)19-13-12-16(3)14-20(19)22/h7-9,11,14,17,19-20,22H,6,10,12-13H2,1-5H3/b9-7+,18-11-/t17?,19-,20-/m1/s1
InChIKeyWTNBCRZULAFBRS-GUGUGLDISA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate (CID 21160277) is methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate is COC(=O)/C(=C\C=C\C(C)[C@H]1CCC(C)=C[C@H]1O)CCC=C(C)C.
What is the InChIKey of methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate?
The InChIKey is WTNBCRZULAFBRS-GUGUGLDISA-N. The full InChI is InChI=1S/C21H32O3/c1-15(2)8-6-10-18(21(23)24-5)11-7-9-17(4)19-13-12-16(3)14-20(19)22/h7-9,11,14,17,19-20,22H,6,10,12-13H2,1-5H3/b9-7+,18-11-/t17?,19-,20-/m1/s1.
What are the key properties of methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate?
methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate has a molecular weight of 332.48 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-6-[(1R,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-2-(4-methylpent-3-enyl)hepta-2,4-dienoate is sourced from PubChem (CID 21160277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).