(2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid

C17H18O3 — CID 11448602

IUPAC(2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/C1=Cc2ccccc2OC1(C)C
InChIInChI=1S/C17H18O3/c1-12(10-16(18)19)8-9-14-11-13-6-4-5-7-15(13)20-17(14,2)3/h4-11H,1-3H3,(H,18,19)/b9-8+,12-10-
InChIKeyHQNACJPTYLCSFG-ZLNDROGTSA-N
MW270.33 g/mol
LogP3.83
Rot. Bonds3

About (2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 11448602) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID11448602
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name(2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/C1=Cc2ccccc2OC1(C)C
InChIInChI=1S/C17H18O3/c1-12(10-16(18)19)8-9-14-11-13-6-4-5-7-15(13)20-17(14,2)3/h4-11H,1-3H3,(H,18,19)/b9-8+,12-10-
InChIKeyHQNACJPTYLCSFG-ZLNDROGTSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid (CID 11448602) is (2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/C1=Cc2ccccc2OC1(C)C.
What is the InChIKey of (2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is HQNACJPTYLCSFG-ZLNDROGTSA-N. The full InChI is InChI=1S/C17H18O3/c1-12(10-16(18)19)8-9-14-11-13-6-4-5-7-15(13)20-17(14,2)3/h4-11H,1-3H3,(H,18,19)/b9-8+,12-10-.
What are the key properties of (2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(2,2-dimethylchromen-3-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 11448602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).