(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid

C12H12O5 — CID 70572343

IUPAC(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid
SMILESCOc1ccc(/C(=C\C(=O)O)CC(=O)O)cc1
InChIInChI=1S/C12H12O5/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/b9-6-
InChIKeyMRBVUJRRYOZQGC-TWGQIWQCSA-N
MW236.22 g/mol
LogP1.64
Rot. Bonds5

About (Z)-3-(4-methoxyphenyl)pent-2-enedioic acid

(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid (PubChem CID 70572343) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is (Z)-3-(4-methoxyphenyl)pent-2-enedioic acid.

Molecular Properties

Compound Name(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid
PubChem CID70572343
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid
SMILESCOc1ccc(/C(=C\C(=O)O)CC(=O)O)cc1
InChIInChI=1S/C12H12O5/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/b9-6-
InChIKeyMRBVUJRRYOZQGC-TWGQIWQCSA-N
XLogP1.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate
CID 131873738
(Z)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enoic acid
CID 66759556
(Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 5284375
(Z)-3-hydroxy-3-(4-methoxyphenyl)prop-2-enamide
CID 54694629
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060
4-(4-methoxyphenyl)pent-3-enoic acid
CID 57142531
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid
CID 19766912
(E)-3-(4-methoxyphenyl)-1-phenylpent-2-en-1-one
CID 135075979
methyl (E)-3-[4-(4-methoxyphenyl)phenyl]pent-2-enoate
CID 82543564
5-(4-methoxyphenyl)hepta-2,4-dienoic acid
CID 54040855

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methoxyphenyl)pent-2-enedioic acid?
The IUPAC name of (Z)-3-(4-methoxyphenyl)pent-2-enedioic acid (CID 70572343) is (Z)-3-(4-methoxyphenyl)pent-2-enedioic acid.
What is the SMILES notation for (Z)-3-(4-methoxyphenyl)pent-2-enedioic acid?
The canonical SMILES for (Z)-3-(4-methoxyphenyl)pent-2-enedioic acid is COc1ccc(/C(=C\C(=O)O)CC(=O)O)cc1.
What is the InChIKey of (Z)-3-(4-methoxyphenyl)pent-2-enedioic acid?
The InChIKey is MRBVUJRRYOZQGC-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H12O5/c1-17-10-4-2-8(3-5-10)9(6-11(13)14)7-12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/b9-6-.
What are the key properties of (Z)-3-(4-methoxyphenyl)pent-2-enedioic acid?
(Z)-3-(4-methoxyphenyl)pent-2-enedioic acid has a molecular weight of 236.22 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methoxyphenyl)pent-2-enedioic acid is sourced from PubChem (CID 70572343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).