5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate

C16H19ClO5 — CID 11267383

IUPAC5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate
SMILESC=C(C)C(=O)OCCCCCOC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C16H19ClO5/c1-11(2)15(19)21-8-4-3-5-9-22-16(20)12-6-7-14(18)13(17)10-12/h6-7,10,18H,1,3-5,8-9H2,2H3
InChIKeyVBJQVWBZIBMXAO-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.49
Rot. Bonds8

About 5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate

5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate (PubChem CID 11267383) has the molecular formula C16H19ClO5 and a molecular weight of 326.78 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate.

Molecular Properties

Compound Name5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate
PubChem CID11267383
Molecular FormulaC16H19ClO5
Molecular Weight326.78 g/mol
Exact Mass326.09
IUPAC Name5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate
SMILESC=C(C)C(=O)OCCCCCOC(=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C16H19ClO5/c1-11(2)15(19)21-8-4-3-5-9-22-16(20)12-6-7-14(18)13(17)10-12/h6-7,10,18H,1,3-5,8-9H2,2H3
InChIKeyVBJQVWBZIBMXAO-UHFFFAOYSA-N
XLogP3.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-hydroxybenzoyl)oxypropyl 3-chloro-4-hydroxybenzoate
CID 139915014
(4-dodecoxycarbonylphenyl) 3-chloro-4-hydroxybenzoate
CID 19824457
4-(2-methylprop-2-enoyloxy)butyl 3-(benzotriazol-2-yl)-4-hydroxybenzoate
CID 171768525
3-(2-methylprop-2-enoyloxy)propyl 3-hydroxybenzoate
CID 118331656
heptyl 3,4-dichlorobenzoate
CID 122397829
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-chloro-4-hydroxybenzoate
CID 56695554
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
decyl 3,4-dihydroxybenzoate
CID 10063047
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
5-(3-bromo-4-hydroxybenzoyl)oxypentyl 3-bromo-4-hydroxybenzoate
CID 139915009

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate?
The IUPAC name of 5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate (CID 11267383) is 5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate.
What is the SMILES notation for 5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate?
The canonical SMILES for 5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate is C=C(C)C(=O)OCCCCCOC(=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate?
The InChIKey is VBJQVWBZIBMXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO5/c1-11(2)15(19)21-8-4-3-5-9-22-16(20)12-6-7-14(18)13(17)10-12/h6-7,10,18H,1,3-5,8-9H2,2H3.
What are the key properties of 5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate?
5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate has a molecular weight of 326.78 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate is sourced from PubChem (CID 11267383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).