3-(3-prop-1-enoxypropyl)phthalic acid

C14H16O5 — CID 151626815

IUPAC3-(3-prop-1-enoxypropyl)phthalic acid
SMILESCC=COCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C14H16O5/c1-2-8-19-9-4-6-10-5-3-7-11(13(15)16)12(10)14(17)18/h2-3,5,7-8H,4,6,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyQPRBUSQJADRTKT-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.57
Rot. Bonds7

About 3-(3-prop-1-enoxypropyl)phthalic acid

3-(3-prop-1-enoxypropyl)phthalic acid (PubChem CID 151626815) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(3-prop-1-enoxypropyl)phthalic acid.

Molecular Properties

Compound Name3-(3-prop-1-enoxypropyl)phthalic acid
PubChem CID151626815
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-(3-prop-1-enoxypropyl)phthalic acid
SMILESCC=COCCCc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C14H16O5/c1-2-8-19-9-4-6-10-5-3-7-11(13(15)16)12(10)14(17)18/h2-3,5,7-8H,4,6,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyQPRBUSQJADRTKT-UHFFFAOYSA-N
XLogP2.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.57
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-[4-(2-methylprop-1-enoxy)butyl]phthalic acid
CID 151334601
3-butylphthalic acid;hydrate
CID 174841186
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-(11-methyldodecyl)phthalic acid
CID 69475876
3-(6-ethyloctyl)phthalic acid
CID 175548191
3-(3-hydroxybutyl)phthalic acid
CID 172943535
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
3-butyl-2-carbamoylbenzoic acid
CID 20544630
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172

Frequently Asked Questions

What is the IUPAC name of 3-(3-prop-1-enoxypropyl)phthalic acid?
The IUPAC name of 3-(3-prop-1-enoxypropyl)phthalic acid (CID 151626815) is 3-(3-prop-1-enoxypropyl)phthalic acid.
What is the SMILES notation for 3-(3-prop-1-enoxypropyl)phthalic acid?
The canonical SMILES for 3-(3-prop-1-enoxypropyl)phthalic acid is CC=COCCCc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-(3-prop-1-enoxypropyl)phthalic acid?
The InChIKey is QPRBUSQJADRTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-8-19-9-4-6-10-5-3-7-11(13(15)16)12(10)14(17)18/h2-3,5,7-8H,4,6,9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3-prop-1-enoxypropyl)phthalic acid?
3-(3-prop-1-enoxypropyl)phthalic acid has a molecular weight of 264.28 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-prop-1-enoxypropyl)phthalic acid is sourced from PubChem (CID 151626815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).