decane;phthalic acid

C18H28O4 — CID 158763790

IUPACdecane;phthalic acid
SMILESCCCCCCCCCC.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C10H22.C8H6O4/c1-3-5-7-9-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-10H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyIOZQXENUDVQOOY-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.23
Rot. Bonds9

About decane;phthalic acid

decane;phthalic acid (PubChem CID 158763790) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is decane;phthalic acid.

Molecular Properties

Compound Namedecane;phthalic acid
PubChem CID158763790
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namedecane;phthalic acid
SMILESCCCCCCCCCC.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C10H22.C8H6O4/c1-3-5-7-9-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-10H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyIOZQXENUDVQOOY-UHFFFAOYSA-N
XLogP5.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of decane;phthalic acid?
The IUPAC name of decane;phthalic acid (CID 158763790) is decane;phthalic acid.
What is the SMILES notation for decane;phthalic acid?
The canonical SMILES for decane;phthalic acid is CCCCCCCCCC.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of decane;phthalic acid?
The InChIKey is IOZQXENUDVQOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22.C8H6O4/c1-3-5-7-9-10-8-6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-10H2,1-2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of decane;phthalic acid?
decane;phthalic acid has a molecular weight of 308.42 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decane;phthalic acid is sourced from PubChem (CID 158763790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).