4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid

C18H18O5 — CID 69492073

IUPAC4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid
SMILESCc1cc(CCCc2ccc(C(=O)O)c(C(=O)O)c2)ccc1O
InChIInChI=1S/C18H18O5/c1-11-9-12(6-8-16(11)19)3-2-4-13-5-7-14(17(20)21)15(10-13)18(22)23/h5-10,19H,2-4H2,1H3,(H,20,21)(H,22,23)
InChIKeyQBMDPABWIFXREF-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.27
Rot. Bonds6

About 4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid

4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid (PubChem CID 69492073) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid.

Molecular Properties

Compound Name4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid
PubChem CID69492073
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid
SMILESCc1cc(CCCc2ccc(C(=O)O)c(C(=O)O)c2)ccc1O
InChIInChI=1S/C18H18O5/c1-11-9-12(6-8-16(11)19)3-2-4-13-5-7-14(17(20)21)15(10-13)18(22)23/h5-10,19H,2-4H2,1H3,(H,20,21)(H,22,23)
InChIKeyQBMDPABWIFXREF-UHFFFAOYSA-N
XLogP3.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid?
The IUPAC name of 4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid (CID 69492073) is 4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid.
What is the SMILES notation for 4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid?
The canonical SMILES for 4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid is Cc1cc(CCCc2ccc(C(=O)O)c(C(=O)O)c2)ccc1O.
What is the InChIKey of 4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid?
The InChIKey is QBMDPABWIFXREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-11-9-12(6-8-16(11)19)3-2-4-13-5-7-14(17(20)21)15(10-13)18(22)23/h5-10,19H,2-4H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid?
4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid has a molecular weight of 314.34 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxy-3-methylphenyl)propyl]phthalic acid is sourced from PubChem (CID 69492073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).