3,4-dioctylphthalic acid;2-methylpropan-2-ol

C28H48O5 — CID 175089754

IUPAC3,4-dioctylphthalic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC
InChIInChI=1S/C24H38O4.C4H10O/c1-3-5-7-9-11-13-15-19-17-18-21(23(25)26)22(24(27)28)20(19)16-14-12-10-8-6-4-2;1-4(2,3)5/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);5H,1-3H3
InChIKeyLPTRBOJUDMGMLZ-UHFFFAOYSA-N
MW464.69 g/mol
LogP7.67
Rot. Bonds16

About 3,4-dioctylphthalic acid;2-methylpropan-2-ol

3,4-dioctylphthalic acid;2-methylpropan-2-ol (PubChem CID 175089754) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is 3,4-dioctylphthalic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name3,4-dioctylphthalic acid;2-methylpropan-2-ol
PubChem CID175089754
Molecular FormulaC28H48O5
Molecular Weight464.69 g/mol
Exact Mass464.35
IUPAC Name3,4-dioctylphthalic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.CCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC
InChIInChI=1S/C24H38O4.C4H10O/c1-3-5-7-9-11-13-15-19-17-18-21(23(25)26)22(24(27)28)20(19)16-14-12-10-8-6-4-2;1-4(2,3)5/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);5H,1-3H3
InChIKeyLPTRBOJUDMGMLZ-UHFFFAOYSA-N
XLogP7.67
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 57.67
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

3-nonyl-4-octylphthalic acid
CID 54095595
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-propyl-3-undecylphthalic acid
CID 69473575
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3,4-dioctylphthalic acid;furan
CID 174919574
3,4-dibutylphthalic acid;silicic acid
CID 67175411
3-heptadecyl-4-methylphthalic acid
CID 69470656
4-heptadecyl-3-methylphthalic acid
CID 69470655
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
2-hydroxy-3,4-di(pentadecyl)benzoic acid
CID 139798783

Frequently Asked Questions

What is the IUPAC name of 3,4-dioctylphthalic acid;2-methylpropan-2-ol?
The IUPAC name of 3,4-dioctylphthalic acid;2-methylpropan-2-ol (CID 175089754) is 3,4-dioctylphthalic acid;2-methylpropan-2-ol.
What is the SMILES notation for 3,4-dioctylphthalic acid;2-methylpropan-2-ol?
The canonical SMILES for 3,4-dioctylphthalic acid;2-methylpropan-2-ol is CC(C)(C)O.CCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC.
What is the InChIKey of 3,4-dioctylphthalic acid;2-methylpropan-2-ol?
The InChIKey is LPTRBOJUDMGMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C4H10O/c1-3-5-7-9-11-13-15-19-17-18-21(23(25)26)22(24(27)28)20(19)16-14-12-10-8-6-4-2;1-4(2,3)5/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);5H,1-3H3.
What are the key properties of 3,4-dioctylphthalic acid;2-methylpropan-2-ol?
3,4-dioctylphthalic acid;2-methylpropan-2-ol has a molecular weight of 464.69 g/mol, XLogP of 7.67, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioctylphthalic acid;2-methylpropan-2-ol is sourced from PubChem (CID 175089754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).