3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid

C16H16O5 — CID 70817184

IUPAC3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid
SMILESCOc1ccc2ccccc2c1C(COC(C)=O)C(=O)O
InChIInChI=1S/C16H16O5/c1-10(17)21-9-13(16(18)19)15-12-6-4-3-5-11(12)7-8-14(15)20-2/h3-8,13H,9H2,1-2H3,(H,18,19)
InChIKeyDMKSHEVDJJIERU-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.58
Rot. Bonds5

About 3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid

3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid (PubChem CID 70817184) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid
PubChem CID70817184
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid
SMILESCOc1ccc2ccccc2c1C(COC(C)=O)C(=O)O
InChIInChI=1S/C16H16O5/c1-10(17)21-9-13(16(18)19)15-12-6-4-3-5-11(12)7-8-14(15)20-2/h3-8,13H,9H2,1-2H3,(H,18,19)
InChIKeyDMKSHEVDJJIERU-UHFFFAOYSA-N
XLogP2.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(2-methoxynaphthalen-1-yl)propanoic acid
CID 117364728
3-amino-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 16642007
methyl 2-chloro-2-(2-methoxynaphthalen-1-yl)acetate
CID 62224921
2-(2-methoxynaphthalen-1-yl)-2-(propan-2-ylamino)acetic acid
CID 43754305
(3R)-3-acetamido-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 63649897
3-acetamido-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 63650219
methyl (3S)-3-amino-3-(2-methoxynaphthalen-1-yl)propanoate
CID 61150374
1-(diphenoxymethyl)-2-methoxynaphthalene
CID 140773856
2-ethoxy-1-(2-methoxynaphthalen-1-yl)ethanol
CID 79566432
2-(2-methoxyethylamino)-2-(2-methoxynaphthalen-1-yl)acetic acid
CID 62541221
(1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine
CID 171232576
2-(2-methoxynaphthalen-1-yl)-2-(prop-2-enylamino)acetic acid
CID 62354053

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid?
The IUPAC name of 3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid (CID 70817184) is 3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid.
What is the SMILES notation for 3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid?
The canonical SMILES for 3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid is COc1ccc2ccccc2c1C(COC(C)=O)C(=O)O.
What is the InChIKey of 3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid?
The InChIKey is DMKSHEVDJJIERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-10(17)21-9-13(16(18)19)15-12-6-4-3-5-11(12)7-8-14(15)20-2/h3-8,13H,9H2,1-2H3,(H,18,19).
What are the key properties of 3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid?
3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-(2-methoxynaphthalen-1-yl)propanoic acid is sourced from PubChem (CID 70817184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).