3,4-dioctylphthalic acid;furan

C32H46O6 — CID 174919574

IUPAC3,4-dioctylphthalic acid;furan
SMILESCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC.c1ccoc1.c1ccoc1
InChIInChI=1S/C24H38O4.2C4H4O/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;2*1-2-4-5-3-1/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);2*1-4H
InChIKeyHFROBDBNGJIJDR-UHFFFAOYSA-N
MW526.71 g/mol
LogP9.45
Rot. Bonds16

About 3,4-dioctylphthalic acid;furan

3,4-dioctylphthalic acid;furan (PubChem CID 174919574) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is 3,4-dioctylphthalic acid;furan.

Molecular Properties

Compound Name3,4-dioctylphthalic acid;furan
PubChem CID174919574
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name3,4-dioctylphthalic acid;furan
SMILESCCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC.c1ccoc1.c1ccoc1
InChIInChI=1S/C24H38O4.2C4H4O/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;2*1-2-4-5-3-1/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);2*1-4H
InChIKeyHFROBDBNGJIJDR-UHFFFAOYSA-N
XLogP9.45
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-pentadecylphthalic acid
CID 69473605
4-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
3,4-dibutylphthalic acid;silicic acid
CID 67175411
didecyl benzene-1,2-dicarboxylate;3,4-didecylphthalic acid
CID 161379743
4-heptadecyl-3-methylphthalic acid
CID 69470655
4-decyl-3-(2-methylpropyl)phthalic acid
CID 69472278
3-(2-methylpropyl)-4-undecylphthalic acid
CID 69470722
4-butyl-3-octylphthalic acid;3,4-dibutylphthalic acid;3,4-diethylphthalic acid;3,4-diheptylphthalic acid;3,4-dihexylphthalic acid;3,4-dimethylphthalic acid;3,4-di(nonyl)phthalic acid;2,3-dioctylterephthalic acid;3,4-di(tridecyl)phthalic acid;3,4-di(undecyl)phthalic acid;3-dodecyl-4-undecylphthalic acid
CID 173280143
3,4-dioctylphthalic acid;2-methylquinoline
CID 174789730

Frequently Asked Questions

What is the IUPAC name of 3,4-dioctylphthalic acid;furan?
The IUPAC name of 3,4-dioctylphthalic acid;furan (CID 174919574) is 3,4-dioctylphthalic acid;furan.
What is the SMILES notation for 3,4-dioctylphthalic acid;furan?
The canonical SMILES for 3,4-dioctylphthalic acid;furan is CCCCCCCCc1ccc(C(=O)O)c(C(=O)O)c1CCCCCCCC.c1ccoc1.c1ccoc1.
What is the InChIKey of 3,4-dioctylphthalic acid;furan?
The InChIKey is HFROBDBNGJIJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.2C4H4O/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;2*1-2-4-5-3-1/h17-18H,3-16H2,1-2H3,(H,25,26)(H,27,28);2*1-4H.
What are the key properties of 3,4-dioctylphthalic acid;furan?
3,4-dioctylphthalic acid;furan has a molecular weight of 526.71 g/mol, XLogP of 9.45, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioctylphthalic acid;furan is sourced from PubChem (CID 174919574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).