1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid

C18H30O5 — CID 11645559

IUPAC1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid
SMILESCC(C)(CCCCC(=O)CCCCC1(C(=O)O)CCC1)C(=O)O
InChIInChI=1S/C18H30O5/c1-17(2,15(20)21)10-5-3-8-14(19)9-4-6-11-18(16(22)23)12-7-13-18/h3-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyRPGBUFAEKZRJQO-UHFFFAOYSA-N
MW326.43 g/mol
LogP4.04
Rot. Bonds12

About 1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid

1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid (PubChem CID 11645559) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid
PubChem CID11645559
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid
SMILESCC(C)(CCCCC(=O)CCCCC1(C(=O)O)CCC1)C(=O)O
InChIInChI=1S/C18H30O5/c1-17(2,15(20)21)10-5-3-8-14(19)9-4-6-11-18(16(22)23)12-7-13-18/h3-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyRPGBUFAEKZRJQO-UHFFFAOYSA-N
XLogP4.04
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid
CID 59356091
1-(4-carboxybutyl)cyclobutane-1-carboxylic acid
CID 54177362
tert-butyl 1-[6-hydroxy-11-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]undecyl]cyclopropane-1-carboxylate;1-[9-(1-carboxycyclopropyl)-5-hydroxynonyl]cyclopropane-1-carboxylic acid;1-[11-(1-carboxycyclopropyl)-6-hydroxyundecyl]cyclopropane-1-carboxylic acid;1-(12-carboxy-6-hydroxy-12-methyltridecyl)cyclopropane-1-carboxylic acid;1-(10-carboxy-5-hydroxy-10-methylundecyl)cyclobutane-1-carboxylic acid;1-(10-carboxy-5-hydroxy-10-methylundecyl)cyclopropane-1-carboxylic acid
CID 158057219
1-[5-[2-(5-carboxy-5-methylhexyl)-4,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770449
1-[6-[2-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770622
1-[6-[2-(7-carboxy-7-methyloctyl)-3,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771292
1-[5-(1-carboxycyclopentyl)pentyl]cyclopentane-1-carboxylic acid
CID 54469920
1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
CID 157481665
1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596542
1-[4-[2-(5-carboxy-5-methylhexyl)-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770758
1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771094
1-(3-bromopropyl)cyclobutane-1-carboxylic acid
CID 18406028

Frequently Asked Questions

What is the IUPAC name of 1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid (CID 11645559) is 1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid is CC(C)(CCCCC(=O)CCCCC1(C(=O)O)CCC1)C(=O)O.
What is the InChIKey of 1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid?
The InChIKey is RPGBUFAEKZRJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-17(2,15(20)21)10-5-3-8-14(19)9-4-6-11-18(16(22)23)12-7-13-18/h3-13H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid?
1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid has a molecular weight of 326.43 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-carboxy-10-methyl-5-oxoundecyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 11645559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).