3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid

C19H26O3 — CID 5316551

IUPAC3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid
SMILESCC(C)=CCc1cc(CCC(=O)O)cc(CC=C(C)C)c1O
InChIInChI=1S/C19H26O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-6,11-12,22H,7-10H2,1-4H3,(H,20,21)
InChIKeyKRXZPYDOSGHFEM-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.43
Rot. Bonds7

About 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid

3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid (PubChem CID 5316551) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid
PubChem CID5316551
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid
SMILESCC(C)=CCc1cc(CCC(=O)O)cc(CC=C(C)C)c1O
InChIInChI=1S/C19H26O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-6,11-12,22H,7-10H2,1-4H3,(H,20,21)
InChIKeyKRXZPYDOSGHFEM-UHFFFAOYSA-N
XLogP4.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid (CID 5316551) is 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid is CC(C)=CCc1cc(CCC(=O)O)cc(CC=C(C)C)c1O.
What is the InChIKey of 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid?
The InChIKey is KRXZPYDOSGHFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-6,11-12,22H,7-10H2,1-4H3,(H,20,21).
What are the key properties of 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid?
3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid has a molecular weight of 302.41 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid is sourced from PubChem (CID 5316551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).