heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate

C21H28O3 — CID 101261824

IUPACheptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCCCCCCCOC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C21H28O3/c1-4-5-6-7-8-13-24-21(22)16(2)17-9-10-19-15-20(23-3)12-11-18(19)14-17/h9-12,14-16H,4-8,13H2,1-3H3/t16-/m1/s1
InChIKeyCQWOVBUUCZQIOK-MRXNPFEDSA-N
MW328.45 g/mol
LogP5.47
Rot. Bonds9

About heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate

heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 101261824) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Nameheptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID101261824
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Nameheptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCCCCCCCOC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C21H28O3/c1-4-5-6-7-8-13-24-21(22)16(2)17-9-10-19-15-20(23-3)12-11-18(19)14-17/h9-12,14-16H,4-8,13H2,1-3H3/t16-/m1/s1
InChIKeyCQWOVBUUCZQIOK-MRXNPFEDSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
butyl (2S)-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]propanoate
CID 118859513
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
[6-[(2S)-1-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658
hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
CID 21412581

Frequently Asked Questions

What is the IUPAC name of heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 101261824) is heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate is CCCCCCCOC(=O)[C@H](C)c1ccc2cc(OC)ccc2c1.
What is the InChIKey of heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is CQWOVBUUCZQIOK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28O3/c1-4-5-6-7-8-13-24-21(22)16(2)17-9-10-19-15-20(23-3)12-11-18(19)14-17/h9-12,14-16H,4-8,13H2,1-3H3/t16-/m1/s1.
What are the key properties of heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate?
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 328.45 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 101261824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).