3-dec-1-en-3-ylphthalic acid

C18H24O4 — CID 67068934

IUPAC3-dec-1-en-3-ylphthalic acid
SMILESC=CC(CCCCCCC)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C18H24O4/c1-3-5-6-7-8-10-13(4-2)14-11-9-12-15(17(19)20)16(14)18(21)22/h4,9,11-13H,2-3,5-8,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyMSEKHBOPCKSXRW-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.71
Rot. Bonds10

About 3-dec-1-en-3-ylphthalic acid

3-dec-1-en-3-ylphthalic acid (PubChem CID 67068934) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-dec-1-en-3-ylphthalic acid.

Molecular Properties

Compound Name3-dec-1-en-3-ylphthalic acid
PubChem CID67068934
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name3-dec-1-en-3-ylphthalic acid
SMILESC=CC(CCCCCCC)c1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C18H24O4/c1-3-5-6-7-8-10-13(4-2)14-11-9-12-15(17(19)20)16(14)18(21)22/h4,9,11-13H,2-3,5-8,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyMSEKHBOPCKSXRW-UHFFFAOYSA-N
XLogP4.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-pentadec-1-en-3-ylphenol
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2-oct-1-en-3-ylphenol
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2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
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3-tetradecylphthalic acid
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3-dodecylphthalic acid
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decane;phthalic acid
CID 158763790
3-dodecanoyloxyphthalic acid
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Frequently Asked Questions

What is the IUPAC name of 3-dec-1-en-3-ylphthalic acid?
The IUPAC name of 3-dec-1-en-3-ylphthalic acid (CID 67068934) is 3-dec-1-en-3-ylphthalic acid.
What is the SMILES notation for 3-dec-1-en-3-ylphthalic acid?
The canonical SMILES for 3-dec-1-en-3-ylphthalic acid is C=CC(CCCCCCC)c1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-dec-1-en-3-ylphthalic acid?
The InChIKey is MSEKHBOPCKSXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-3-5-6-7-8-10-13(4-2)14-11-9-12-15(17(19)20)16(14)18(21)22/h4,9,11-13H,2-3,5-8,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-dec-1-en-3-ylphthalic acid?
3-dec-1-en-3-ylphthalic acid has a molecular weight of 304.39 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dec-1-en-3-ylphthalic acid is sourced from PubChem (CID 67068934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).