3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid

C17H21ClO5 — CID 19359286

IUPAC3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid
SMILESC=C(C)C(=O)OCCCCCCc1c(C(=O)O)ccc(O)c1Cl
InChIInChI=1S/C17H21ClO5/c1-11(2)17(22)23-10-6-4-3-5-7-12-13(16(20)21)8-9-14(19)15(12)18/h8-9,19H,1,3-7,10H2,2H3,(H,20,21)
InChIKeyNIZXNUQFCQFANO-UHFFFAOYSA-N
MW340.80 g/mol
LogP3.97
Rot. Bonds9

About 3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid

3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid (PubChem CID 19359286) has the molecular formula C17H21ClO5 and a molecular weight of 340.80 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid
PubChem CID19359286
Molecular FormulaC17H21ClO5
Molecular Weight340.80 g/mol
Exact Mass340.11
IUPAC Name3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid
SMILESC=C(C)C(=O)OCCCCCCc1c(C(=O)O)ccc(O)c1Cl
InChIInChI=1S/C17H21ClO5/c1-11(2)17(22)23-10-6-4-3-5-7-12-13(16(20)21)8-9-14(19)15(12)18/h8-9,19H,1,3-7,10H2,2H3,(H,20,21)
InChIKeyNIZXNUQFCQFANO-UHFFFAOYSA-N
XLogP3.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 53.97
H-Bond Donors ≤ 52
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'}

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Related Compounds

8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate
CID 11267383
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
4,6-bis[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzene-1,3-dicarboxylic acid;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-[2-(3-oxobut-1-en-2-yloxy)ethoxycarbonyl]terephthalic acid
CID 154824815

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid?
The IUPAC name of 3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid (CID 19359286) is 3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid?
The canonical SMILES for 3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid is C=C(C)C(=O)OCCCCCCc1c(C(=O)O)ccc(O)c1Cl.
What is the InChIKey of 3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid?
The InChIKey is NIZXNUQFCQFANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO5/c1-11(2)17(22)23-10-6-4-3-5-7-12-13(16(20)21)8-9-14(19)15(12)18/h8-9,19H,1,3-7,10H2,2H3,(H,20,21).
What are the key properties of 3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid?
3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid has a molecular weight of 340.80 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid is sourced from PubChem (CID 19359286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).