octyl 6-(bromomethyl)naphthalene-2-carboxylate

C20H25BrO2 — CID 86195191

IUPACoctyl 6-(bromomethyl)naphthalene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2cc(CBr)ccc2c1
InChIInChI=1S/C20H25BrO2/c1-2-3-4-5-6-7-12-23-20(22)19-11-10-17-13-16(15-21)8-9-18(17)14-19/h8-11,13-14H,2-7,12,15H2,1H3
InChIKeyNUOAVCRCKXQTSZ-UHFFFAOYSA-N
MW377.32 g/mol
LogP6.25
Rot. Bonds9

About octyl 6-(bromomethyl)naphthalene-2-carboxylate

octyl 6-(bromomethyl)naphthalene-2-carboxylate (PubChem CID 86195191) has the molecular formula C20H25BrO2 and a molecular weight of 377.32 g/mol. Its IUPAC name is octyl 6-(bromomethyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameoctyl 6-(bromomethyl)naphthalene-2-carboxylate
PubChem CID86195191
Molecular FormulaC20H25BrO2
Molecular Weight377.32 g/mol
Exact Mass376.10
IUPAC Nameoctyl 6-(bromomethyl)naphthalene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2cc(CBr)ccc2c1
InChIInChI=1S/C20H25BrO2/c1-2-3-4-5-6-7-12-23-20(22)19-11-10-17-13-16(15-21)8-9-18(17)14-19/h8-11,13-14H,2-7,12,15H2,1H3
InChIKeyNUOAVCRCKXQTSZ-UHFFFAOYSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octyl 6-hydroxynaphthalene-2-carboxylate
CID 54286697
octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
CID 141401301
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
icosyl 4-methoxybenzoate
CID 71438594
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
hexyl 2-(6-acetylnaphthalen-2-yl)acetate
CID 21412609
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
7-bromoheptyl 4-decoxybenzoate
CID 176548793
nonyl 4-amino-3-methylbenzoate
CID 63450150

Frequently Asked Questions

What is the IUPAC name of octyl 6-(bromomethyl)naphthalene-2-carboxylate?
The IUPAC name of octyl 6-(bromomethyl)naphthalene-2-carboxylate (CID 86195191) is octyl 6-(bromomethyl)naphthalene-2-carboxylate.
What is the SMILES notation for octyl 6-(bromomethyl)naphthalene-2-carboxylate?
The canonical SMILES for octyl 6-(bromomethyl)naphthalene-2-carboxylate is CCCCCCCCOC(=O)c1ccc2cc(CBr)ccc2c1.
What is the InChIKey of octyl 6-(bromomethyl)naphthalene-2-carboxylate?
The InChIKey is NUOAVCRCKXQTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrO2/c1-2-3-4-5-6-7-12-23-20(22)19-11-10-17-13-16(15-21)8-9-18(17)14-19/h8-11,13-14H,2-7,12,15H2,1H3.
What are the key properties of octyl 6-(bromomethyl)naphthalene-2-carboxylate?
octyl 6-(bromomethyl)naphthalene-2-carboxylate has a molecular weight of 377.32 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-(bromomethyl)naphthalene-2-carboxylate is sourced from PubChem (CID 86195191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).