2-heptoxycarbonyl-6-nonylterephthalic acid

C25H38O6 — CID 54226624

IUPAC2-heptoxycarbonyl-6-nonylterephthalic acid
SMILESCCCCCCCCCc1cc(C(=O)O)cc(C(=O)OCCCCCCC)c1C(=O)O
InChIInChI=1S/C25H38O6/c1-3-5-7-9-10-11-13-15-19-17-20(23(26)27)18-21(22(19)24(28)29)25(30)31-16-14-12-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyQGHORCIOIDHRJI-UHFFFAOYSA-N
MW434.57 g/mol
LogP6.50
Rot. Bonds17

About 2-heptoxycarbonyl-6-nonylterephthalic acid

2-heptoxycarbonyl-6-nonylterephthalic acid (PubChem CID 54226624) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-heptoxycarbonyl-6-nonylterephthalic acid.

Molecular Properties

Compound Name2-heptoxycarbonyl-6-nonylterephthalic acid
PubChem CID54226624
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name2-heptoxycarbonyl-6-nonylterephthalic acid
SMILESCCCCCCCCCc1cc(C(=O)O)cc(C(=O)OCCCCCCC)c1C(=O)O
InChIInChI=1S/C25H38O6/c1-3-5-7-9-10-11-13-15-19-17-20(23(26)27)18-21(22(19)24(28)29)25(30)31-16-14-12-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyQGHORCIOIDHRJI-UHFFFAOYSA-N
XLogP6.50
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.50
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-decyl-4,5-bis(octoxycarbonyl)benzoic acid
CID 121392554
2-octoxycarbonyl-6-tridecylbenzoic acid
CID 175315172
2-hexoxycarbonyl-6-hexylbenzoic acid
CID 67880160
6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid
CID 19899365
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
aniline;2-octoxycarbonyl-6-octylbenzoic acid
CID 174934045
naphthalene-1,5-diol;2-octoxycarbonyl-6-octylbenzoic acid
CID 174817102
6-(4-prop-2-enoyloxybutyl)benzene-1,2,4-tricarboxylic acid
CID 54047527
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
2-heptadecylterephthalic acid
CID 19597057
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873

Frequently Asked Questions

What is the IUPAC name of 2-heptoxycarbonyl-6-nonylterephthalic acid?
The IUPAC name of 2-heptoxycarbonyl-6-nonylterephthalic acid (CID 54226624) is 2-heptoxycarbonyl-6-nonylterephthalic acid.
What is the SMILES notation for 2-heptoxycarbonyl-6-nonylterephthalic acid?
The canonical SMILES for 2-heptoxycarbonyl-6-nonylterephthalic acid is CCCCCCCCCc1cc(C(=O)O)cc(C(=O)OCCCCCCC)c1C(=O)O.
What is the InChIKey of 2-heptoxycarbonyl-6-nonylterephthalic acid?
The InChIKey is QGHORCIOIDHRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-3-5-7-9-10-11-13-15-19-17-20(23(26)27)18-21(22(19)24(28)29)25(30)31-16-14-12-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-heptoxycarbonyl-6-nonylterephthalic acid?
2-heptoxycarbonyl-6-nonylterephthalic acid has a molecular weight of 434.57 g/mol, XLogP of 6.50, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxycarbonyl-6-nonylterephthalic acid is sourced from PubChem (CID 54226624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).