2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid

C20H32O4 — CID 151803066

IUPAC2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
SMILESCCCCCCCC1(C)C=C(C(=O)O)C(C(C)(C)C)=C(C(=O)O)C1
InChIInChI=1S/C20H32O4/c1-6-7-8-9-10-11-20(5)12-14(17(21)22)16(19(2,3)4)15(13-20)18(23)24/h12H,6-11,13H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyRZAJKKVRTGEGLA-UHFFFAOYSA-N
MW336.47 g/mol
LogP5.20
Rot. Bonds8

About 2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid

2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid (PubChem CID 151803066) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
PubChem CID151803066
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
SMILESCCCCCCCC1(C)C=C(C(=O)O)C(C(C)(C)C)=C(C(=O)O)C1
InChIInChI=1S/C20H32O4/c1-6-7-8-9-10-11-20(5)12-14(17(21)22)16(19(2,3)4)15(13-20)18(23)24/h12H,6-11,13H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyRZAJKKVRTGEGLA-UHFFFAOYSA-N
XLogP5.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.20
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

1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid
CID 90093268
5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid
CID 70398523
1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150777608
2-octyl-1,3-dihydroindene-2-carboxylic acid
CID 65406419
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674
3,5-dihexylbenzoic acid
CID 141246135
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
4,4,6,6-tetramethyl-2-pentyl-3,5-dihydro-1H-pentalene-2-carboxylic acid
CID 22610211
1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174601935

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid (CID 151803066) is 2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid is CCCCCCCC1(C)C=C(C(=O)O)C(C(C)(C)C)=C(C(=O)O)C1.
What is the InChIKey of 2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid?
The InChIKey is RZAJKKVRTGEGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-6-7-8-9-10-11-20(5)12-14(17(21)22)16(19(2,3)4)15(13-20)18(23)24/h12H,6-11,13H2,1-5H3,(H,21,22)(H,23,24).
What are the key properties of 2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid?
2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid has a molecular weight of 336.47 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151803066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).