4-(1,1-diphenyldecyl)phthalic acid

C30H34O4 — CID 151631540

IUPAC4-(1,1-diphenyldecyl)phthalic acid
SMILESCCCCCCCCCC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C30H34O4/c1-2-3-4-5-6-7-14-21-30(23-15-10-8-11-16-23,24-17-12-9-13-18-24)25-19-20-26(28(31)32)27(22-25)29(33)34/h8-13,15-20,22H,2-7,14,21H2,1H3,(H,31,32)(H,33,34)
InChIKeyQQPQUAKSCZATEI-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.56
Rot. Bonds13

About 4-(1,1-diphenyldecyl)phthalic acid

4-(1,1-diphenyldecyl)phthalic acid (PubChem CID 151631540) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 4-(1,1-diphenyldecyl)phthalic acid.

Molecular Properties

Compound Name4-(1,1-diphenyldecyl)phthalic acid
PubChem CID151631540
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name4-(1,1-diphenyldecyl)phthalic acid
SMILESCCCCCCCCCC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C30H34O4/c1-2-3-4-5-6-7-14-21-30(23-15-10-8-11-16-23,24-17-12-9-13-18-24)25-19-20-26(28(31)32)27(22-25)29(33)34/h8-13,15-20,22H,2-7,14,21H2,1H3,(H,31,32)(H,33,34)
InChIKeyQQPQUAKSCZATEI-UHFFFAOYSA-N
XLogP7.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

decane;phthalic acid
CID 158763790
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride
CID 174968847
2-nonyl-2-phenylpropanedioic acid
CID 70554602
2-(9-hexyloctadecan-9-yloxycarbonyl)benzoic acid
CID 141231360
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
4-chloro-4-phenyloctadecan-3-one
CID 70425101
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916
2-(9-methylnonadecan-9-yloxycarbonyl)benzoic acid
CID 153324580
2-(5-butylhexadecan-5-yloxycarbonyl)benzoic acid
CID 54297089

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-diphenyldecyl)phthalic acid?
The IUPAC name of 4-(1,1-diphenyldecyl)phthalic acid (CID 151631540) is 4-(1,1-diphenyldecyl)phthalic acid.
What is the SMILES notation for 4-(1,1-diphenyldecyl)phthalic acid?
The canonical SMILES for 4-(1,1-diphenyldecyl)phthalic acid is CCCCCCCCCC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-(1,1-diphenyldecyl)phthalic acid?
The InChIKey is QQPQUAKSCZATEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-2-3-4-5-6-7-14-21-30(23-15-10-8-11-16-23,24-17-12-9-13-18-24)25-19-20-26(28(31)32)27(22-25)29(33)34/h8-13,15-20,22H,2-7,14,21H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 4-(1,1-diphenyldecyl)phthalic acid?
4-(1,1-diphenyldecyl)phthalic acid has a molecular weight of 458.60 g/mol, XLogP of 7.56, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-diphenyldecyl)phthalic acid is sourced from PubChem (CID 151631540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).