hexyl 2-hexoxybenzoate

C19H30O3 — CID 86163108

IUPAChexyl 2-hexoxybenzoate
SMILESCCCCCCOC(=O)c1ccccc1OCCCCCC
InChIInChI=1S/C19H30O3/c1-3-5-7-11-15-21-18-14-10-9-13-17(18)19(20)22-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
InChIKeyAEMBLVAFBVLABO-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.38
Rot. Bonds12

About hexyl 2-hexoxybenzoate

hexyl 2-hexoxybenzoate (PubChem CID 86163108) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is hexyl 2-hexoxybenzoate.

Molecular Properties

Compound Namehexyl 2-hexoxybenzoate
PubChem CID86163108
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namehexyl 2-hexoxybenzoate
SMILESCCCCCCOC(=O)c1ccccc1OCCCCCC
InChIInChI=1S/C19H30O3/c1-3-5-7-11-15-21-18-14-10-9-13-17(18)19(20)22-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
InChIKeyAEMBLVAFBVLABO-UHFFFAOYSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.38
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

dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
pentyl 2-propoxybenzoate
CID 70564677
decyl 2-aminooxybenzoate
CID 21423599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of hexyl 2-hexoxybenzoate?
The IUPAC name of hexyl 2-hexoxybenzoate (CID 86163108) is hexyl 2-hexoxybenzoate.
What is the SMILES notation for hexyl 2-hexoxybenzoate?
The canonical SMILES for hexyl 2-hexoxybenzoate is CCCCCCOC(=O)c1ccccc1OCCCCCC.
What is the InChIKey of hexyl 2-hexoxybenzoate?
The InChIKey is AEMBLVAFBVLABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-5-7-11-15-21-18-14-10-9-13-17(18)19(20)22-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of hexyl 2-hexoxybenzoate?
hexyl 2-hexoxybenzoate has a molecular weight of 306.45 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-hexoxybenzoate is sourced from PubChem (CID 86163108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).