6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate

C16H18Cl2O5 — CID 58887314

IUPAC6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate
SMILESC=CC(=O)OCCCCCCOC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H18Cl2O5/c1-2-14(19)22-7-5-3-4-6-8-23-16(21)11-9-12(17)15(20)13(18)10-11/h2,9-10,20H,1,3-8H2
InChIKeyKSWBHNXZPZTANU-UHFFFAOYSA-N
MW361.22 g/mol
LogP4.15
Rot. Bonds9

About 6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate

6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate (PubChem CID 58887314) has the molecular formula C16H18Cl2O5 and a molecular weight of 361.22 g/mol. Its IUPAC name is 6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate.

Molecular Properties

Compound Name6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate
PubChem CID58887314
Molecular FormulaC16H18Cl2O5
Molecular Weight361.22 g/mol
Exact Mass360.05
IUPAC Name6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate
SMILESC=CC(=O)OCCCCCCOC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C16H18Cl2O5/c1-2-14(19)22-7-5-3-4-6-8-23-16(21)11-9-12(17)15(20)13(18)10-11/h2,9-10,20H,1,3-8H2
InChIKeyKSWBHNXZPZTANU-UHFFFAOYSA-N
XLogP4.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 54.15
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

4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
CID 137415625
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate
CID 58004892
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529953
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
3-(2,4,6-trichlorophenoxy)propyl prop-2-enoate
CID 68794724
manganese(2+);bis(3,4,5-tris(11-prop-2-enoyloxyundecoxy)benzoate)
CID 100987357

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate?
The IUPAC name of 6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate (CID 58887314) is 6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate.
What is the SMILES notation for 6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate?
The canonical SMILES for 6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate is C=CC(=O)OCCCCCCOC(=O)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate?
The InChIKey is KSWBHNXZPZTANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O5/c1-2-14(19)22-7-5-3-4-6-8-23-16(21)11-9-12(17)15(20)13(18)10-11/h2,9-10,20H,1,3-8H2.
What are the key properties of 6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate?
6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate has a molecular weight of 361.22 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoyloxyhexyl 3,5-dichloro-4-hydroxybenzoate is sourced from PubChem (CID 58887314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).