2,3-dihexadecylterephthalic acid

C40H70O4 — CID 70135464

IUPAC2,3-dihexadecylterephthalic acid
SMILESCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-36(38(40(43)44)34-33-37(35)39(41)42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyZJURLNRGALZRBC-UHFFFAOYSA-N
MW615.00 g/mol
LogP13.13
Rot. Bonds32

About 2,3-dihexadecylterephthalic acid

2,3-dihexadecylterephthalic acid (PubChem CID 70135464) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is 2,3-dihexadecylterephthalic acid.

Molecular Properties

Compound Name2,3-dihexadecylterephthalic acid
PubChem CID70135464
Molecular FormulaC40H70O4
Molecular Weight615.00 g/mol
Exact Mass614.53
IUPAC Name2,3-dihexadecylterephthalic acid
SMILESCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-36(38(40(43)44)34-33-37(35)39(41)42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyZJURLNRGALZRBC-UHFFFAOYSA-N
XLogP13.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 513.13
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

2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
CID 141067954
3-heptadecyl-4-methylphthalic acid
CID 69470656
iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
3-(3-carboxy-6-hydroxy-2-tetradecylphenyl)sulfanyl-4-hydroxy-2-tetradecylbenzoic acid
CID 70358618
3-(3-carboxy-6-hydroxy-2-nonadecylphenyl)sulfanyl-4-hydroxy-2-nonadecylbenzoic acid
CID 70358805
2,3-bis(6-hydroxyhexyl)terephthalic acid
CID 18466289
4-ethyl-3-pentadecylphthalic acid
CID 69473605

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexadecylterephthalic acid?
The IUPAC name of 2,3-dihexadecylterephthalic acid (CID 70135464) is 2,3-dihexadecylterephthalic acid.
What is the SMILES notation for 2,3-dihexadecylterephthalic acid?
The canonical SMILES for 2,3-dihexadecylterephthalic acid is CCCCCCCCCCCCCCCCc1c(C(=O)O)ccc(C(=O)O)c1CCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dihexadecylterephthalic acid?
The InChIKey is ZJURLNRGALZRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-36(38(40(43)44)34-33-37(35)39(41)42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)(H,43,44).
What are the key properties of 2,3-dihexadecylterephthalic acid?
2,3-dihexadecylterephthalic acid has a molecular weight of 615.00 g/mol, XLogP of 13.13, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexadecylterephthalic acid is sourced from PubChem (CID 70135464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).