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

C21H28O2 — CID 59089567

IUPACheptyl 2-(6-methylnaphthalen-2-yl)propanoate
SMILESCCCCCCCOC(=O)C(C)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C21H28O2/c1-4-5-6-7-8-13-23-21(22)17(3)18-11-12-19-14-16(2)9-10-20(19)15-18/h9-12,14-15,17H,4-8,13H2,1-3H3
InChIKeySFRADPHERCNSDI-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.77
Rot. Bonds8

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

heptyl 2-(6-methylnaphthalen-2-yl)propanoate (PubChem CID 59089567) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is heptyl 2-(6-methylnaphthalen-2-yl)propanoate.

Molecular Properties

Compound Nameheptyl 2-(6-methylnaphthalen-2-yl)propanoate
PubChem CID59089567
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Nameheptyl 2-(6-methylnaphthalen-2-yl)propanoate
SMILESCCCCCCCOC(=O)C(C)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C21H28O2/c1-4-5-6-7-8-13-23-21(22)17(3)18-11-12-19-14-16(2)9-10-20(19)15-18/h9-12,14-15,17H,4-8,13H2,1-3H3
InChIKeySFRADPHERCNSDI-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.77
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

butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 89184538
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate
CID 146714639
hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
CID 21412581
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate
CID 21439154
[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

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(6-methylnaphthalen-2-yl)propanoate?
The IUPAC name of heptyl 2-(6-methylnaphthalen-2-yl)propanoate (CID 59089567) is heptyl 2-(6-methylnaphthalen-2-yl)propanoate.
What is the SMILES notation for heptyl 2-(6-methylnaphthalen-2-yl)propanoate?
The canonical SMILES for heptyl 2-(6-methylnaphthalen-2-yl)propanoate is CCCCCCCOC(=O)C(C)c1ccc2cc(C)ccc2c1.
What is the InChIKey of heptyl 2-(6-methylnaphthalen-2-yl)propanoate?
The InChIKey is SFRADPHERCNSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-4-5-6-7-8-13-23-21(22)17(3)18-11-12-19-14-16(2)9-10-20(19)15-18/h9-12,14-15,17H,4-8,13H2,1-3H3.
What are the key properties of heptyl 2-(6-methylnaphthalen-2-yl)propanoate?
heptyl 2-(6-methylnaphthalen-2-yl)propanoate has a molecular weight of 312.45 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(6-methylnaphthalen-2-yl)propanoate is sourced from PubChem (CID 59089567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).