(Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid

C15H17NO4 — CID 23017895

IUPAC(Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid
SMILESCOCOc1ccc(/C(=C(/C#N)C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H17NO4/c1-10(2)14(13(8-16)15(17)18)11-4-6-12(7-5-11)20-9-19-3/h4-7,10H,9H2,1-3H3,(H,17,18)/b14-13-
InChIKeyXEBMUGIMIQCTGI-YPKPFQOOSA-N
MW275.30 g/mol
LogP2.69
Rot. Bonds6

About (Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid

(Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid (PubChem CID 23017895) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid
PubChem CID23017895
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid
SMILESCOCOc1ccc(/C(=C(/C#N)C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H17NO4/c1-10(2)14(13(8-16)15(17)18)11-4-6-12(7-5-11)20-9-19-3/h4-7,10H,9H2,1-3H3,(H,17,18)/b14-13-
InChIKeyXEBMUGIMIQCTGI-YPKPFQOOSA-N
XLogP2.69
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(methoxymethoxy)phenyl]ethanone;1-phenylethanone
CID 54405970
2-[4-(methoxymethoxy)phenyl]propanoic acid
CID 117046311
2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 70669576
methoxymethyl 4-(methoxymethoxy)benzoate
CID 142723008
2-[4-(2-methylpropanoyl)phenoxy]acetonitrile
CID 82076680
(E)-2,3-bis[4-(methoxymethoxy)phenyl]pent-2-enoic acid
CID 68731850
1,4-bis(methoxymethoxy)benzene
CID 542643
(Z)-3-[4-(methoxymethoxy)phenyl]but-2-enoic acid
CID 18473813
3-[4-(methoxymethoxy)phenyl]but-2-enoic acid
CID 70155103
2-cyano-3-(4-methoxyphenyl)non-2-enoic acid
CID 67796331
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]prop-1-enyl]benzene
CID 146169543
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid (CID 23017895) is (Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid is COCOc1ccc(/C(=C(/C#N)C(=O)O)C(C)C)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid?
The InChIKey is XEBMUGIMIQCTGI-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(2)14(13(8-16)15(17)18)11-4-6-12(7-5-11)20-9-19-3/h4-7,10H,9H2,1-3H3,(H,17,18)/b14-13-.
What are the key properties of (Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid?
(Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(methoxymethoxy)phenyl]-4-methylpent-2-enoic acid is sourced from PubChem (CID 23017895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).