methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate

C18H24O5 — CID 102302293

IUPACmethyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate
SMILESCOC(=O)/C(OC)=C(\C)CCC(CO)Cc1ccccc1C=O
InChIInChI=1S/C18H24O5/c1-13(17(22-2)18(21)23-3)8-9-14(11-19)10-15-6-4-5-7-16(15)12-20/h4-7,12,14,19H,8-11H2,1-3H3/b17-13-
InChIKeyIUMXTANBLQWPAL-LGMDPLHJSA-N
MW320.39 g/mol
LogP2.52
Rot. Bonds9

About methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate

methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate (PubChem CID 102302293) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate
PubChem CID102302293
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namemethyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate
SMILESCOC(=O)/C(OC)=C(\C)CCC(CO)Cc1ccccc1C=O
InChIInChI=1S/C18H24O5/c1-13(17(22-2)18(21)23-3)8-9-14(11-19)10-15-6-4-5-7-16(15)12-20/h4-7,12,14,19H,8-11H2,1-3H3/b17-13-
InChIKeyIUMXTANBLQWPAL-LGMDPLHJSA-N
XLogP2.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-formylphenyl)but-3-en-2-yl methyl carbonate
CID 20765022
2-(2,2-dihydroxyethyl)benzaldehyde
CID 165000650
2-(2-methylphosphanyl-2-oxoethyl)benzaldehyde
CID 123953447
(2S)-N-[(2S)-1-(2-formylphenyl)-3-methylperoxypropan-2-yl]-2-(phosphanylmethylamino)pentanamide
CID 59957283
2-(3-chloro-2-oxopropyl)benzaldehyde
CID 170836637
methyl 4-[(2-fluorophenyl)methyl]hexanoate
CID 174497921
2-[[di(propan-2-yl)amino]methyl]benzaldehyde
CID 91657782
1-ethenyl-2-ethylbenzene;methyl 2-methylprop-2-enoate
CID 174879691
(2-formylphenyl)methyl 2,2-dimethylpropanoate
CID 10560870
2-(2-methoxypentadec-6-enyl)benzaldehyde
CID 87115337
2-[[bis(2-methylpropyl)amino]methyl]benzaldehyde
CID 91656478
N-(2-formylphenyl)-2-methylpropanamide
CID 54327705

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate?
The IUPAC name of methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate (CID 102302293) is methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate.
What is the SMILES notation for methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate?
The canonical SMILES for methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate is COC(=O)/C(OC)=C(\C)CCC(CO)Cc1ccccc1C=O.
What is the InChIKey of methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate?
The InChIKey is IUMXTANBLQWPAL-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H24O5/c1-13(17(22-2)18(21)23-3)8-9-14(11-19)10-15-6-4-5-7-16(15)12-20/h4-7,12,14,19H,8-11H2,1-3H3/b17-13-.
What are the key properties of methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate?
methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate has a molecular weight of 320.39 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate is sourced from PubChem (CID 102302293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).