1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid

C21H34O4 — CID 159161773

IUPAC1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CCCCC=CCCCCCC2(C(=O)O)CCC2)CCC1
InChIInChI=1S/C21H34O4/c22-18(23)20(14-10-15-20)12-8-6-4-2-1-3-5-7-9-13-21(19(24)25)16-11-17-21/h1-2H,3-17H2,(H,22,23)(H,24,25)
InChIKeySMTOFKDSIOSATD-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.56
Rot. Bonds13

About 1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid

1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid (PubChem CID 159161773) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid
PubChem CID159161773
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CCCCC=CCCCCCC2(C(=O)O)CCC2)CCC1
InChIInChI=1S/C21H34O4/c22-18(23)20(14-10-15-20)12-8-6-4-2-1-3-5-7-9-13-21(19(24)25)16-11-17-21/h1-2H,3-17H2,(H,22,23)(H,24,25)
InChIKeySMTOFKDSIOSATD-UHFFFAOYSA-N
XLogP5.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 159686887
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CID 54469920
1-[5-(1-carboxycyclohexyl)pentyl]cyclohexane-1-carboxylic acid
CID 19090977
ethane;formic acid;methanamine;1-[(Z)-9-(1-methylcyclopentyl)non-4-enyl]cyclopentane-1-carboxylic acid
CID 145356488
1-(4-carboxybutyl)cyclobutane-1-carboxylic acid
CID 54177362
1-(3-bromopropyl)cyclobutane-1-carboxylic acid
CID 18406028
1-(9-carboxynonyl)cycloundecane-1-carboxylic acid
CID 66641441
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-[(octadec-9-enylamino)methyl]cyclohexane-1-carboxylic acid
CID 54131108
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-(2-fluoroethyl)cyclobutane-1-carboxylic acid
CID 80693972

Frequently Asked Questions

What is the IUPAC name of 1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid (CID 159161773) is 1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CCCCC=CCCCCCC2(C(=O)O)CCC2)CCC1.
What is the InChIKey of 1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid?
The InChIKey is SMTOFKDSIOSATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c22-18(23)20(14-10-15-20)12-8-6-4-2-1-3-5-7-9-13-21(19(24)25)16-11-17-21/h1-2H,3-17H2,(H,22,23)(H,24,25).
What are the key properties of 1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid?
1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid has a molecular weight of 350.50 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(1-carboxycyclobutyl)undec-6-enyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 159161773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).