(3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate

C15H18O3 — CID 88872517

IUPAC(3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCC(C)=CC(C(=O)Oc1cccc(O)c1)=C(C)C
InChIInChI=1S/C15H18O3/c1-10(2)8-14(11(3)4)15(17)18-13-7-5-6-12(16)9-13/h5-9,16H,1-4H3
InChIKeyXCTWTJIWWJJAEL-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.60
Rot. Bonds3

About (3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate

(3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate (PubChem CID 88872517) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate.

Molecular Properties

Compound Name(3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate
PubChem CID88872517
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCC(C)=CC(C(=O)Oc1cccc(O)c1)=C(C)C
InChIInChI=1S/C15H18O3/c1-10(2)8-14(11(3)4)15(17)18-13-7-5-6-12(16)9-13/h5-9,16H,1-4H3
InChIKeyXCTWTJIWWJJAEL-UHFFFAOYSA-N
XLogP3.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate?
The IUPAC name of (3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate (CID 88872517) is (3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate.
What is the SMILES notation for (3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate?
The canonical SMILES for (3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate is CC(C)=CC(C(=O)Oc1cccc(O)c1)=C(C)C.
What is the InChIKey of (3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate?
The InChIKey is XCTWTJIWWJJAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-10(2)8-14(11(3)4)15(17)18-13-7-5-6-12(16)9-13/h5-9,16H,1-4H3.
What are the key properties of (3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate?
(3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate has a molecular weight of 246.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl) 4-methyl-2-propan-2-ylidenepent-3-enoate is sourced from PubChem (CID 88872517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).