(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

C14H16O4 — CID 10106055

IUPAC(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1c(O)ccc(/C=C/C(=O)O)c1O
InChIInChI=1S/C14H16O4/c1-9(2)3-6-11-12(15)7-4-10(14(11)18)5-8-13(16)17/h3-5,7-8,15,18H,6H2,1-2H3,(H,16,17)/b8-5+
InChIKeyMRMWRWJVPXDMEJ-VMPITWQZSA-N
MW248.28 g/mol
LogP2.70
Rot. Bonds4

About (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid

(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (PubChem CID 10106055) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
PubChem CID10106055
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1c(O)ccc(/C=C/C(=O)O)c1O
InChIInChI=1S/C14H16O4/c1-9(2)3-6-11-12(15)7-4-10(14(11)18)5-8-13(16)17/h3-5,7-8,15,18H,6H2,1-2H3,(H,16,17)/b8-5+
InChIKeyMRMWRWJVPXDMEJ-VMPITWQZSA-N
XLogP2.70
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (CID 10106055) is (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is CC(C)=CCc1c(O)ccc(/C=C/C(=O)O)c1O.
What is the InChIKey of (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The InChIKey is MRMWRWJVPXDMEJ-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16O4/c1-9(2)3-6-11-12(15)7-4-10(14(11)18)5-8-13(16)17/h3-5,7-8,15,18H,6H2,1-2H3,(H,16,17)/b8-5+.
What are the key properties of (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
(E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 10106055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).