3-hydroxy-3-naphthalen-1-ylbutanoic acid

C14H14O3 — CID 598604

IUPAC3-hydroxy-3-naphthalen-1-ylbutanoic acid
SMILESCC(O)(CC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C14H14O3/c1-14(17,9-13(15)16)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,17H,9H2,1H3,(H,15,16)
InChIKeyJYVLDXRCQLKCLD-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.52
Rot. Bonds3

About 3-hydroxy-3-naphthalen-1-ylbutanoic acid

3-hydroxy-3-naphthalen-1-ylbutanoic acid (PubChem CID 598604) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-hydroxy-3-naphthalen-1-ylbutanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-naphthalen-1-ylbutanoic acid
PubChem CID598604
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name3-hydroxy-3-naphthalen-1-ylbutanoic acid
SMILESCC(O)(CC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C14H14O3/c1-14(17,9-13(15)16)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,17H,9H2,1H3,(H,15,16)
InChIKeyJYVLDXRCQLKCLD-UHFFFAOYSA-N
XLogP2.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
1-(methylamino)-2-naphthalen-1-ylpropan-2-ol
CID 62774360
1-(tert-butylamino)-2-naphthalen-1-ylpropan-2-ol
CID 62774382
2,3-dimethyl-3-naphthalen-1-ylbutan-2-ol
CID 140553457
(2R)-2-(methylamino)-2-naphthalen-1-ylpropanoic acid
CID 67197757
(2S)-2-(methylamino)-2-naphthalen-1-ylpropanoic acid
CID 66760761
3-hydroxy-3-naphthalen-1-yl-2-propan-2-ylbutanoic acid
CID 62399048
1-(1,1-dinaphthalen-1-ylethyl)naphthalene
CID 91541516
3-methyl-3-naphthalen-1-yloxybutanoic acid
CID 82085420
3-methyl-2-naphthalen-1-ylbutan-2-ol
CID 11830817
2-methyl-2-naphthalen-1-ylbutanoyl chloride
CID 117047849
2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid
CID 19928713

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-naphthalen-1-ylbutanoic acid?
The IUPAC name of 3-hydroxy-3-naphthalen-1-ylbutanoic acid (CID 598604) is 3-hydroxy-3-naphthalen-1-ylbutanoic acid.
What is the SMILES notation for 3-hydroxy-3-naphthalen-1-ylbutanoic acid?
The canonical SMILES for 3-hydroxy-3-naphthalen-1-ylbutanoic acid is CC(O)(CC(=O)O)c1cccc2ccccc12.
What is the InChIKey of 3-hydroxy-3-naphthalen-1-ylbutanoic acid?
The InChIKey is JYVLDXRCQLKCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-14(17,9-13(15)16)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,17H,9H2,1H3,(H,15,16).
What are the key properties of 3-hydroxy-3-naphthalen-1-ylbutanoic acid?
3-hydroxy-3-naphthalen-1-ylbutanoic acid has a molecular weight of 230.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-naphthalen-1-ylbutanoic acid is sourced from PubChem (CID 598604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).