bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)

C38H68O10 — CID 162293846

IUPACbis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)
SMILESCOC(=O)CC(C)C1CCCC1.COC(=O)CC(C)C1CCCC1.COC(=O)CC(O)C1CCCC1.COC(=O)CC(O)C1CCCC1
InChIInChI=1S/2C10H18O2.2C9H16O3/c2*1-8(7-10(11)12-2)9-5-3-4-6-9;2*1-12-9(11)6-8(10)7-4-2-3-5-7/h2*8-9H,3-7H2,1-2H3;2*7-8,10H,2-6H2,1H3
InChIKeyXZOVGMJSHQWGEQ-UHFFFAOYSA-N
MW684.95 g/mol
LogP6.95
Rot. Bonds12

About bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)

bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate) (PubChem CID 162293846) has the molecular formula C38H68O10 and a molecular weight of 684.95 g/mol. Its IUPAC name is bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate).

Molecular Properties

Compound Namebis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)
PubChem CID162293846
Molecular FormulaC38H68O10
Molecular Weight684.95 g/mol
Exact Mass684.48
IUPAC Namebis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)
SMILESCOC(=O)CC(C)C1CCCC1.COC(=O)CC(C)C1CCCC1.COC(=O)CC(O)C1CCCC1.COC(=O)CC(O)C1CCCC1
InChIInChI=1S/2C10H18O2.2C9H16O3/c2*1-8(7-10(11)12-2)9-5-3-4-6-9;2*1-12-9(11)6-8(10)7-4-2-3-5-7/h2*8-9H,3-7H2,1-2H3;2*7-8,10H,2-6H2,1H3
InChIKeyXZOVGMJSHQWGEQ-UHFFFAOYSA-N
XLogP6.95
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.95
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1-methylazepan-4-yl)butanoate
CID 175612664
methyl 3-(4-ethylcyclohexyl)-3-hydroxypropanoate
CID 148778658
methyl 4-cyclohexylpentanoate
CID 174916606
methyl 3-cycloheptyl-4-hydroxybutanoate
CID 105467921
cyclohexyl 3-cyclohexylbutanoate
CID 129263985
methyl 4-cyclohexyl-4-hydroxybutanoate
CID 18981365
propan-2-yl 3-cyclopropyl-3-hydroxypropanoate
CID 171366843
methyl 3-(thiolan-3-yl)butanoate
CID 176838272
6-cyclohexyl-2-methylheptane-3,4-dione
CID 158402815
methyl 4-amino-3-cyclohexylbutanoate
CID 66098715
ethyl 3-cyclopropylbutanoate
CID 47078610
3-cyclohexylbutanoate
CID 3992120

Frequently Asked Questions

What is the IUPAC name of bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)?
The IUPAC name of bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate) (CID 162293846) is bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate).
What is the SMILES notation for bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)?
The canonical SMILES for bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate) is COC(=O)CC(C)C1CCCC1.COC(=O)CC(C)C1CCCC1.COC(=O)CC(O)C1CCCC1.COC(=O)CC(O)C1CCCC1.
What is the InChIKey of bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)?
The InChIKey is XZOVGMJSHQWGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H18O2.2C9H16O3/c2*1-8(7-10(11)12-2)9-5-3-4-6-9;2*1-12-9(11)6-8(10)7-4-2-3-5-7/h2*8-9H,3-7H2,1-2H3;2*7-8,10H,2-6H2,1H3.
What are the key properties of bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)?
bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate) has a molecular weight of 684.95 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate) is sourced from PubChem (CID 162293846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).