pentyl 2-propoxybenzoate

C15H22O3 — CID 70564677

IUPACpentyl 2-propoxybenzoate
SMILESCCCCCOC(=O)c1ccccc1OCCC
InChIInChI=1S/C15H22O3/c1-3-5-8-12-18-15(16)13-9-6-7-10-14(13)17-11-4-2/h6-7,9-10H,3-5,8,11-12H2,1-2H3
InChIKeyORLVEHVKPAJMRL-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.82
Rot. Bonds8

About pentyl 2-propoxybenzoate

pentyl 2-propoxybenzoate (PubChem CID 70564677) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is pentyl 2-propoxybenzoate.

Molecular Properties

Compound Namepentyl 2-propoxybenzoate
PubChem CID70564677
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namepentyl 2-propoxybenzoate
SMILESCCCCCOC(=O)c1ccccc1OCCC
InChIInChI=1S/C15H22O3/c1-3-5-8-12-18-15(16)13-9-6-7-10-14(13)17-11-4-2/h6-7,9-10H,3-5,8,11-12H2,1-2H3
InChIKeyORLVEHVKPAJMRL-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.82
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-hexoxybenzoate
CID 86163108
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
carbonic acid;propyl 2-propoxybenzoate
CID 69345278
decyl 2-aminooxybenzoate
CID 21423599
pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate
CID 20563394
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391

Frequently Asked Questions

What is the IUPAC name of pentyl 2-propoxybenzoate?
The IUPAC name of pentyl 2-propoxybenzoate (CID 70564677) is pentyl 2-propoxybenzoate.
What is the SMILES notation for pentyl 2-propoxybenzoate?
The canonical SMILES for pentyl 2-propoxybenzoate is CCCCCOC(=O)c1ccccc1OCCC.
What is the InChIKey of pentyl 2-propoxybenzoate?
The InChIKey is ORLVEHVKPAJMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-5-8-12-18-15(16)13-9-6-7-10-14(13)17-11-4-2/h6-7,9-10H,3-5,8,11-12H2,1-2H3.
What are the key properties of pentyl 2-propoxybenzoate?
pentyl 2-propoxybenzoate has a molecular weight of 250.34 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-propoxybenzoate is sourced from PubChem (CID 70564677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).