6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid

C26H33NO4 — CID 22596189

IUPAC6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid
SMILESCCCCCCc1cc2c(cc1C(=O)Oc1ccc(C(=O)O)cn1)CCCCC2(C)C
InChIInChI=1S/C26H33NO4/c1-4-5-6-7-10-18-16-22-19(11-8-9-14-26(22,2)3)15-21(18)25(30)31-23-13-12-20(17-27-23)24(28)29/h12-13,15-17H,4-11,14H2,1-3H3,(H,28,29)
InChIKeyZQKLNLVHEUPLQE-UHFFFAOYSA-N
MW423.55 g/mol
LogP6.13
Rot. Bonds8

About 6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid

6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid (PubChem CID 22596189) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid
PubChem CID22596189
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid
SMILESCCCCCCc1cc2c(cc1C(=O)Oc1ccc(C(=O)O)cn1)CCCCC2(C)C
InChIInChI=1S/C26H33NO4/c1-4-5-6-7-10-18-16-22-19(11-8-9-14-26(22,2)3)15-21(18)25(30)31-23-13-12-20(17-27-23)24(28)29/h12-13,15-17H,4-11,14H2,1-3H3,(H,28,29)
InChIKeyZQKLNLVHEUPLQE-UHFFFAOYSA-N
XLogP6.13
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid with MolForge

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Related Compounds

benzyl 6-(3-hexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)oxypyridine-3-carboxylate
CID 10973423
5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid
CID 18989995
2-heptadecylterephthalic acid
CID 19597057
6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid
CID 139746457
4-[2-(5,5,8,8-tetramethyl-3-propyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
CID 70007361
4-[4-(4-hexylbenzoyl)oxyphenyl]-2-octylbenzoic acid
CID 67822210
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[(E)-4-trimethylsilylbut-2-enyl] 6-[1-[(Z)-hex-1-enyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl]oxypyridine-3-carboxylate
CID 67591002
3-hydroxy-4-undecylbenzoic acid
CID 101311225
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
6-(nonylamino)pyridine-3-carboxylic acid
CID 20503604

Frequently Asked Questions

What is the IUPAC name of 6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid?
The IUPAC name of 6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid (CID 22596189) is 6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid is CCCCCCc1cc2c(cc1C(=O)Oc1ccc(C(=O)O)cn1)CCCCC2(C)C.
What is the InChIKey of 6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid?
The InChIKey is ZQKLNLVHEUPLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-4-5-6-7-10-18-16-22-19(11-8-9-14-26(22,2)3)15-21(18)25(30)31-23-13-12-20(17-27-23)24(28)29/h12-13,15-17H,4-11,14H2,1-3H3,(H,28,29).
What are the key properties of 6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid?
6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid has a molecular weight of 423.55 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hexyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-2-carbonyl)oxypyridine-3-carboxylic acid is sourced from PubChem (CID 22596189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).