1-hydroxypropyl propanoate;phthalic acid

C14H18O7 — CID 174837889

IUPAC1-hydroxypropyl propanoate;phthalic acid
SMILESCCC(=O)OC(O)CC.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C6H12O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3-5(7)9-6(8)4-2/h1-4H,(H,9,10)(H,11,12);5,7H,3-4H2,1-2H3
InChIKeyNKFUUEUZKZDLBJ-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.75
Rot. Bonds5

About 1-hydroxypropyl propanoate;phthalic acid

1-hydroxypropyl propanoate;phthalic acid (PubChem CID 174837889) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-hydroxypropyl propanoate;phthalic acid.

Molecular Properties

Compound Name1-hydroxypropyl propanoate;phthalic acid
PubChem CID174837889
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name1-hydroxypropyl propanoate;phthalic acid
SMILESCCC(=O)OC(O)CC.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C6H12O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3-5(7)9-6(8)4-2/h1-4H,(H,9,10)(H,11,12);5,7H,3-4H2,1-2H3
InChIKeyNKFUUEUZKZDLBJ-UHFFFAOYSA-N
XLogP1.75
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;1-hydroxypropyl propanoate
CID 135314437
3-hydroxypentanoic acid;phthalic acid
CID 68926664
1-hydroxypropyl 2-aminobenzoate
CID 22287850
1-hydroxypropyl 2-(ethylamino)benzoate
CID 174360689
2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid
CID 175042093
methanediol;phthalic acid
CID 70525231
decane;phthalic acid
CID 158763790
phthalic acid;propanal
CID 160555514
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
1-methoxypropane;phthalic acid
CID 174535712

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl propanoate;phthalic acid?
The IUPAC name of 1-hydroxypropyl propanoate;phthalic acid (CID 174837889) is 1-hydroxypropyl propanoate;phthalic acid.
What is the SMILES notation for 1-hydroxypropyl propanoate;phthalic acid?
The canonical SMILES for 1-hydroxypropyl propanoate;phthalic acid is CCC(=O)OC(O)CC.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 1-hydroxypropyl propanoate;phthalic acid?
The InChIKey is NKFUUEUZKZDLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H12O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3-5(7)9-6(8)4-2/h1-4H,(H,9,10)(H,11,12);5,7H,3-4H2,1-2H3.
What are the key properties of 1-hydroxypropyl propanoate;phthalic acid?
1-hydroxypropyl propanoate;phthalic acid has a molecular weight of 298.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl propanoate;phthalic acid is sourced from PubChem (CID 174837889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).