3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid

C16H20O5 — CID 151334601

IUPAC3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid
SMILESCC(C)=COCCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C16H20O5/c1-11(2)10-21-9-4-3-6-12-7-5-8-13(15(17)18)14(12)16(19)20/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOJDZVQVXZKTAGN-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.35
Rot. Bonds8

About 3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid

3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid (PubChem CID 151334601) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid.

Molecular Properties

Compound Name3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid
PubChem CID151334601
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid
SMILESCC(C)=COCCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C16H20O5/c1-11(2)10-21-9-4-3-6-12-7-5-8-13(15(17)18)14(12)16(19)20/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOJDZVQVXZKTAGN-UHFFFAOYSA-N
XLogP3.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-prop-1-enoxypropyl)phthalic acid
CID 151626815
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
3-[3-[2-(9H-fluoren-1-yl)prop-1-enoxy]propyl]phthalic acid
CID 150629934
3-butylphthalic acid;hydrate
CID 174841186
3-(11-methyldodecyl)phthalic acid
CID 69475876
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
2-[2-(2-methylprop-1-enoxy)ethoxycarbonyl]benzoic acid
CID 150151301
3-(6-ethyloctyl)phthalic acid
CID 175548191
deuteriohydrazine;2-octoxycarbonyl-3-octylbenzoic acid
CID 174502167

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid?
The IUPAC name of 3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid (CID 151334601) is 3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid.
What is the SMILES notation for 3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid?
The canonical SMILES for 3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid is CC(C)=COCCCCc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid?
The InChIKey is OJDZVQVXZKTAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-11(2)10-21-9-4-3-6-12-7-5-8-13(15(17)18)14(12)16(19)20/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid?
3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid has a molecular weight of 292.33 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylprop-1-enoxy)butyl]phthalic acid is sourced from PubChem (CID 151334601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).