1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate

C32H56Cl2O7 — CID 162075070

IUPAC1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCCCCl)CCCC1.COCCCCC1(C(=O)O)CCCC1.O=C(O)C1(CCCCCl)CCCC1
InChIInChI=1S/C11H19ClO2.C11H20O3.C10H17ClO2/c1-14-10(13)11(6-2-3-7-11)8-4-5-9-12;1-14-9-5-4-8-11(10(12)13)6-2-3-7-11;11-8-4-3-7-10(9(12)13)5-1-2-6-10/h2-9H2,1H3;2-9H2,1H3,(H,12,13);1-8H2,(H,12,13)
InChIKeyZBPGMNXUQGXASI-UHFFFAOYSA-N
MW623.70 g/mol
LogP8.62
Rot. Bonds16

About 1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate

1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate (PubChem CID 162075070) has the molecular formula C32H56Cl2O7 and a molecular weight of 623.70 g/mol. Its IUPAC name is 1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate
PubChem CID162075070
Molecular FormulaC32H56Cl2O7
Molecular Weight623.70 g/mol
Exact Mass622.34
IUPAC Name1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCCCCl)CCCC1.COCCCCC1(C(=O)O)CCCC1.O=C(O)C1(CCCCCl)CCCC1
InChIInChI=1S/C11H19ClO2.C11H20O3.C10H17ClO2/c1-14-10(13)11(6-2-3-7-11)8-4-5-9-12;1-14-9-5-4-8-11(10(12)13)6-2-3-7-11;11-8-4-3-7-10(9(12)13)5-1-2-6-10/h2-9H2,1H3;2-9H2,1H3,(H,12,13);1-8H2,(H,12,13)
InChIKeyZBPGMNXUQGXASI-UHFFFAOYSA-N
XLogP8.62
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxybutyl)piperidine-3-carboxylic acid
CID 104648540
1-[3-(2-methoxyethoxy)propyl]cyclopentane-1-carboxylic acid
CID 103410978
1-[2-(3-methoxypropoxy)ethyl]cyclopentane-1-carboxylic acid
CID 103181465
4-(1-methoxycarbonylcyclopentyl)butanoic acid
CID 139435160
4-(1-methoxycarbonylcyclohexyl)butanoic acid
CID 142915955
methyl 1-[11-(1-methoxycarbonylcyclopentyl)-6-oxoundecyl]cyclopentane-1-carboxylate
CID 137383316
1-[5-(1-carboxycyclopentyl)pentyl]cyclopentane-1-carboxylic acid
CID 54469920
3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid
CID 104650576
1-[5-(1-carboxycyclohexyl)pentyl]cyclohexane-1-carboxylic acid
CID 19090977
1-(3-chloropropyl)cyclopropane-1-carboxylic acid
CID 130514627
1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid
CID 19881487
1-(2-methoxyethyl)cyclopropane-1-carboxylic acid
CID 66023970

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate?
The IUPAC name of 1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate (CID 162075070) is 1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate.
What is the SMILES notation for 1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate?
The canonical SMILES for 1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate is COC(=O)C1(CCCCCl)CCCC1.COCCCCC1(C(=O)O)CCCC1.O=C(O)C1(CCCCCl)CCCC1.
What is the InChIKey of 1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate?
The InChIKey is ZBPGMNXUQGXASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO2.C11H20O3.C10H17ClO2/c1-14-10(13)11(6-2-3-7-11)8-4-5-9-12;1-14-9-5-4-8-11(10(12)13)6-2-3-7-11;11-8-4-3-7-10(9(12)13)5-1-2-6-10/h2-9H2,1H3;2-9H2,1H3,(H,12,13);1-8H2,(H,12,13).
What are the key properties of 1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate?
1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate has a molecular weight of 623.70 g/mol, XLogP of 8.62, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)cyclopentane-1-carboxylic acid;1-(4-methoxybutyl)cyclopentane-1-carboxylic acid;methyl 1-(4-chlorobutyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 162075070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).