butyl 2-(6-methylnaphthalen-2-yl)propanoate

C18H22O2 — CID 21412548

IUPACbutyl 2-(6-methylnaphthalen-2-yl)propanoate
SMILESCCCCOC(=O)C(C)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C18H22O2/c1-4-5-10-20-18(19)14(3)15-8-9-16-11-13(2)6-7-17(16)12-15/h6-9,11-12,14H,4-5,10H2,1-3H3
InChIKeyNUCFTIHREDMNIV-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.60
Rot. Bonds5

About butyl 2-(6-methylnaphthalen-2-yl)propanoate

butyl 2-(6-methylnaphthalen-2-yl)propanoate (PubChem CID 21412548) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is butyl 2-(6-methylnaphthalen-2-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-(6-methylnaphthalen-2-yl)propanoate
PubChem CID21412548
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Namebutyl 2-(6-methylnaphthalen-2-yl)propanoate
SMILESCCCCOC(=O)C(C)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C18H22O2/c1-4-5-10-20-18(19)14(3)15-8-9-16-11-13(2)6-7-17(16)12-15/h6-9,11-12,14H,4-5,10H2,1-3H3
InChIKeyNUCFTIHREDMNIV-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate
CID 146714639
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 89184538
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
CID 21412581
ethyl 2-chloro-2-(6-methylnaphthalen-2-yl)acetate
CID 116863158
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413

Frequently Asked Questions

What is the IUPAC name of butyl 2-(6-methylnaphthalen-2-yl)propanoate?
The IUPAC name of butyl 2-(6-methylnaphthalen-2-yl)propanoate (CID 21412548) is butyl 2-(6-methylnaphthalen-2-yl)propanoate.
What is the SMILES notation for butyl 2-(6-methylnaphthalen-2-yl)propanoate?
The canonical SMILES for butyl 2-(6-methylnaphthalen-2-yl)propanoate is CCCCOC(=O)C(C)c1ccc2cc(C)ccc2c1.
What is the InChIKey of butyl 2-(6-methylnaphthalen-2-yl)propanoate?
The InChIKey is NUCFTIHREDMNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-4-5-10-20-18(19)14(3)15-8-9-16-11-13(2)6-7-17(16)12-15/h6-9,11-12,14H,4-5,10H2,1-3H3.
What are the key properties of butyl 2-(6-methylnaphthalen-2-yl)propanoate?
butyl 2-(6-methylnaphthalen-2-yl)propanoate has a molecular weight of 270.37 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(6-methylnaphthalen-2-yl)propanoate is sourced from PubChem (CID 21412548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).