phthalic acid;2-propylheptan-1-ol

C18H28O5 — CID 158502005

IUPACphthalic acid;2-propylheptan-1-ol
SMILESCCCCCC(CO)CCC.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C10H22O.C8H6O4/c1-3-5-6-8-10(9-11)7-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h10-11H,3-9H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyHJZUPYISBLJPHT-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.06
Rot. Bonds9

About phthalic acid;2-propylheptan-1-ol

phthalic acid;2-propylheptan-1-ol (PubChem CID 158502005) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is phthalic acid;2-propylheptan-1-ol.

Molecular Properties

Compound Namephthalic acid;2-propylheptan-1-ol
PubChem CID158502005
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namephthalic acid;2-propylheptan-1-ol
SMILESCCCCCC(CO)CCC.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C10H22O.C8H6O4/c1-3-5-6-8-10(9-11)7-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h10-11H,3-9H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyHJZUPYISBLJPHT-UHFFFAOYSA-N
XLogP4.06
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 phthalic acid;2-propylheptan-1-ol?
The IUPAC name of phthalic acid;2-propylheptan-1-ol (CID 158502005) is phthalic acid;2-propylheptan-1-ol.
What is the SMILES notation for phthalic acid;2-propylheptan-1-ol?
The canonical SMILES for phthalic acid;2-propylheptan-1-ol is CCCCCC(CO)CCC.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of phthalic acid;2-propylheptan-1-ol?
The InChIKey is HJZUPYISBLJPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C8H6O4/c1-3-5-6-8-10(9-11)7-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h10-11H,3-9H2,1-2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of phthalic acid;2-propylheptan-1-ol?
phthalic acid;2-propylheptan-1-ol has a molecular weight of 324.42 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phthalic acid;2-propylheptan-1-ol is sourced from PubChem (CID 158502005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).