4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid

C16H20O4 — CID 155394997

IUPAC4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
SMILESC=C(C)C(=O)OCCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20O4/c1-12(2)16(19)20-11-5-3-4-6-13-7-9-14(10-8-13)15(17)18/h7-10H,1,3-6,11H2,2H3,(H,17,18)
InChIKeyHKGDKGKFZAEULR-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.22
Rot. Bonds8

About 4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid

4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid (PubChem CID 155394997) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
PubChem CID155394997
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
SMILESC=C(C)C(=O)OCCCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20O4/c1-12(2)16(19)20-11-5-3-4-6-13-7-9-14(10-8-13)15(17)18/h7-10H,1,3-6,11H2,2H3,(H,17,18)
InChIKeyHKGDKGKFZAEULR-UHFFFAOYSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylbutyl 2-methylprop-2-enoate
CID 22507477
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
12-[4-(2,2-dimethoxy-2-phenylacetyl)phenyl]dodecyl 2-methylprop-2-enoate
CID 129036125
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
CID 175978198
CID 175978198
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
[3-iodo-4-[4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexyl]benzoate
CID 130306352
3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid?
The IUPAC name of 4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid (CID 155394997) is 4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid.
What is the SMILES notation for 4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid?
The canonical SMILES for 4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid is C=C(C)C(=O)OCCCCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid?
The InChIKey is HKGDKGKFZAEULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-12(2)16(19)20-11-5-3-4-6-13-7-9-14(10-8-13)15(17)18/h7-10H,1,3-6,11H2,2H3,(H,17,18).
What are the key properties of 4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid?
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid is sourced from PubChem (CID 155394997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).