3-chloro-4-pentylphthalic acid

C13H15ClO4 — CID 175092843

IUPAC3-chloro-4-pentylphthalic acid
SMILESCCCCCc1ccc(C(=O)O)c(C(=O)O)c1Cl
InChIInChI=1S/C13H15ClO4/c1-2-3-4-5-8-6-7-9(12(15)16)10(11(8)14)13(17)18/h6-7H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyDIXCAAREPOTXCZ-UHFFFAOYSA-N
MW270.71 g/mol
LogP3.47
Rot. Bonds6

About 3-chloro-4-pentylphthalic acid

3-chloro-4-pentylphthalic acid (PubChem CID 175092843) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 3-chloro-4-pentylphthalic acid.

Molecular Properties

Compound Name3-chloro-4-pentylphthalic acid
PubChem CID175092843
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name3-chloro-4-pentylphthalic acid
SMILESCCCCCc1ccc(C(=O)O)c(C(=O)O)c1Cl
InChIInChI=1S/C13H15ClO4/c1-2-3-4-5-8-6-7-9(12(15)16)10(11(8)14)13(17)18/h6-7H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyDIXCAAREPOTXCZ-UHFFFAOYSA-N
XLogP3.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 53.47
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

4-heptadecyl-3-methylphthalic acid
CID 69470655
3-nonyl-4-octylphthalic acid
CID 54095595
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3-propan-2-yl-4-tetradecylphthalic acid
CID 69477838
4-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
3-butan-2-yl-4-tridecylphthalic acid
CID 69471715
3-butan-2-yl-4-octylphthalic acid
CID 69473429
3-butan-2-yl-4-nonylphthalic acid
CID 69471256
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-pentylphthalic acid?
The IUPAC name of 3-chloro-4-pentylphthalic acid (CID 175092843) is 3-chloro-4-pentylphthalic acid.
What is the SMILES notation for 3-chloro-4-pentylphthalic acid?
The canonical SMILES for 3-chloro-4-pentylphthalic acid is CCCCCc1ccc(C(=O)O)c(C(=O)O)c1Cl.
What is the InChIKey of 3-chloro-4-pentylphthalic acid?
The InChIKey is DIXCAAREPOTXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-2-3-4-5-8-6-7-9(12(15)16)10(11(8)14)13(17)18/h6-7H,2-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-chloro-4-pentylphthalic acid?
3-chloro-4-pentylphthalic acid has a molecular weight of 270.71 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-pentylphthalic acid is sourced from PubChem (CID 175092843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).