pentyl 2-(2-methylprop-2-enoyloxy)benzoate

C16H20O4 — CID 89120577

IUPACpentyl 2-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccccc1C(=O)OCCCCC
InChIInChI=1S/C16H20O4/c1-4-5-8-11-19-16(18)13-9-6-7-10-14(13)20-15(17)12(2)3/h6-7,9-10H,2,4-5,8,11H2,1,3H3
InChIKeySQWIVDLRXUOJDJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.52
Rot. Bonds7

About pentyl 2-(2-methylprop-2-enoyloxy)benzoate

pentyl 2-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 89120577) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is pentyl 2-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Namepentyl 2-(2-methylprop-2-enoyloxy)benzoate
PubChem CID89120577
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namepentyl 2-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)Oc1ccccc1C(=O)OCCCCC
InChIInChI=1S/C16H20O4/c1-4-5-8-11-19-16(18)13-9-6-7-10-14(13)20-15(17)12(2)3/h6-7,9-10H,2,4-5,8,11H2,1,3H3
InChIKeySQWIVDLRXUOJDJ-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

dodecyl 2-propanoyloxybenzoate
CID 173224376
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
3-(2-methylprop-2-enoyloxy)propyl 2-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 118333815
pentyl 2-propoxybenzoate
CID 70564677
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
decyl 2-aminooxybenzoate
CID 21423599
hexyl 2-butoxybenzoate
CID 70562326
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of pentyl 2-(2-methylprop-2-enoyloxy)benzoate (CID 89120577) is pentyl 2-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for pentyl 2-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for pentyl 2-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)Oc1ccccc1C(=O)OCCCCC.
What is the InChIKey of pentyl 2-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is SQWIVDLRXUOJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-5-8-11-19-16(18)13-9-6-7-10-14(13)20-15(17)12(2)3/h6-7,9-10H,2,4-5,8,11H2,1,3H3.
What are the key properties of pentyl 2-(2-methylprop-2-enoyloxy)benzoate?
pentyl 2-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 276.33 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 89120577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).