3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid

C23H40O4 — CID 23344470

IUPAC3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC(CCCCCC2CCCCCCCCCCC2)C1
InChIInChI=1S/C23H40O4/c24-21(25)23(22(26)27)17-20(18-23)16-12-8-11-15-19-13-9-6-4-2-1-3-5-7-10-14-19/h19-20H,1-18H2,(H,24,25)(H,26,27)
InChIKeyZNTLWNCMYPRZBV-UHFFFAOYSA-N
MW380.57 g/mol
LogP6.42
Rot. Bonds8

About 3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid

3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid (PubChem CID 23344470) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid
PubChem CID23344470
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC(CCCCCC2CCCCCCCCCCC2)C1
InChIInChI=1S/C23H40O4/c24-21(25)23(22(26)27)17-20(18-23)16-12-8-11-15-19-13-9-6-4-2-1-3-5-7-10-14-19/h19-20H,1-18H2,(H,24,25)(H,26,27)
InChIKeyZNTLWNCMYPRZBV-UHFFFAOYSA-N
XLogP6.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
3-(cyclobutylmethyl)cyclobutane-1,1-dicarboxylic acid
CID 23344510
4-cyclopentylbutylcyclohexane
CID 144547696
18-cyclohexyloctadecanamide
CID 70490920
3-(3-cyclohexylpropyl)-3-ethylcyclobutane-1,1-dicarboxylic acid
CID 23344493
11-(3-deuteriocycloheptyl)(1113C)undecanoic acid
CID 10565022
11-(3-deuteriocycloheptyl)undecanoic acid
CID 10731719
heptylcyclohexane;propan-2-one
CID 143570854
sodium 5-cyclohexylpentanoate
CID 101013497

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid?
The IUPAC name of 3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid (CID 23344470) is 3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for 3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CC(CCCCCC2CCCCCCCCCCC2)C1.
What is the InChIKey of 3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid?
The InChIKey is ZNTLWNCMYPRZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c24-21(25)23(22(26)27)17-20(18-23)16-12-8-11-15-19-13-9-6-4-2-1-3-5-7-10-14-19/h19-20H,1-18H2,(H,24,25)(H,26,27).
What are the key properties of 3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid?
3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid has a molecular weight of 380.57 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclododecylpentyl)cyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 23344470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).