4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid

C19H20O5 — CID 102123438

IUPAC4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid
SMILESCC(CCCO)OC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H20O5/c1-13(3-2-12-20)24-19(23)17-10-6-15(7-11-17)14-4-8-16(9-5-14)18(21)22/h4-11,13,20H,2-3,12H2,1H3,(H,21,22)
InChIKeyNNRDYWRMHHWANP-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.37
Rot. Bonds7

About 4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid

4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid (PubChem CID 102123438) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid
PubChem CID102123438
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid
SMILESCC(CCCO)OC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H20O5/c1-13(3-2-12-20)24-19(23)17-10-6-15(7-11-17)14-4-8-16(9-5-14)18(21)22/h4-11,13,20H,2-3,12H2,1H3,(H,21,22)
InChIKeyNNRDYWRMHHWANP-UHFFFAOYSA-N
XLogP3.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
4-(5-methylheptan-2-yloxycarbonyl)benzoic acid
CID 174716947
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
4-(1,4-dihydroxypentan-3-yloxycarbonyl)benzoic acid
CID 91166275
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
2-methylpentane-1,5-diol;terephthalic acid
CID 174949812
5,6,9-trimethyldecan-2-yl 4-methylbenzoate
CID 144725619
7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657190
4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid
CID 118306854

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid (CID 102123438) is 4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid is CC(CCCO)OC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid?
The InChIKey is NNRDYWRMHHWANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-13(3-2-12-20)24-19(23)17-10-6-15(7-11-17)14-4-8-16(9-5-14)18(21)22/h4-11,13,20H,2-3,12H2,1H3,(H,21,22).
What are the key properties of 4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid?
4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid has a molecular weight of 328.36 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid is sourced from PubChem (CID 102123438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).