4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid

C16H16O3 — CID 123163515

IUPAC4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid
SMILESCC(O)c1ccc2ccc(C=CCC(=O)O)cc2c1
InChIInChI=1S/C16H16O3/c1-11(17)14-8-7-13-6-5-12(9-15(13)10-14)3-2-4-16(18)19/h2-3,5-11,17H,4H2,1H3,(H,18,19)
InChIKeyAFFHWJZRWVANFE-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.38
Rot. Bonds4

About 4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid

4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid (PubChem CID 123163515) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid.

Molecular Properties

Compound Name4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid
PubChem CID123163515
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid
SMILESCC(O)c1ccc2ccc(C=CCC(=O)O)cc2c1
InChIInChI=1S/C16H16O3/c1-11(17)14-8-7-13-6-5-12(9-15(13)10-14)3-2-4-16(18)19/h2-3,5-11,17H,4H2,1H3,(H,18,19)
InChIKeyAFFHWJZRWVANFE-UHFFFAOYSA-N
XLogP3.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid
CID 138507286
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
4-(3-bromo-4-methylphenyl)but-3-enoic acid
CID 170484571
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
(E)-5-naphthalen-2-ylpent-4-enoic acid
CID 10263103
4-(4-propan-2-ylphenyl)but-3-enamide
CID 170797717
4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid
CID 170484361
(E)-4-(3,4-diethoxyphenyl)but-3-enoic acid
CID 102534267
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
2-[(E)-4-methylpent-1-enyl]naphthalene
CID 15318830
4-[4-(hydroxymethyl)phenyl]but-3-enoic acid
CID 170483181
4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
CID 170484083

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid?
The IUPAC name of 4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid (CID 123163515) is 4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid.
What is the SMILES notation for 4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid?
The canonical SMILES for 4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid is CC(O)c1ccc2ccc(C=CCC(=O)O)cc2c1.
What is the InChIKey of 4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid?
The InChIKey is AFFHWJZRWVANFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-11(17)14-8-7-13-6-5-12(9-15(13)10-14)3-2-4-16(18)19/h2-3,5-11,17H,4H2,1H3,(H,18,19).
What are the key properties of 4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid?
4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid is sourced from PubChem (CID 123163515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).