1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C15H22O4 — CID 150777608

IUPAC1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCCCC1(C(=O)O)C=CC(C)=C(C(=O)O)C1
InChIInChI=1S/C15H22O4/c1-3-4-5-6-8-15(14(18)19)9-7-11(2)12(10-15)13(16)17/h7,9H,3-6,8,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKBEMDJCHEYTPAD-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.39
Rot. Bonds7

About 1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150777608) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150777608
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCCCC1(C(=O)O)C=CC(C)=C(C(=O)O)C1
InChIInChI=1S/C15H22O4/c1-3-4-5-6-8-15(14(18)19)9-7-11(2)12(10-15)13(16)17/h7,9H,3-6,8,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKBEMDJCHEYTPAD-UHFFFAOYSA-N
XLogP3.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.39
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

(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
CID 101350451
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
2-octyl-1,3-dihydroindene-2-carboxylic acid
CID 65406419
2-tert-butyl-5-heptyl-5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 151803066
6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150247516
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674
4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid
CID 54518944
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
2-undecylbenzimidazole-2-carboxylic acid
CID 150823870

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150777608) is 1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCCCCC1(C(=O)O)C=CC(C)=C(C(=O)O)C1.
What is the InChIKey of 1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is KBEMDJCHEYTPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-4-5-6-8-15(14(18)19)9-7-11(2)12(10-15)13(16)17/h7,9H,3-6,8,10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150777608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).