bis(cyclopentylmethyl) 2-methylpropanedioate

C16H26O4 — CID 174545990

IUPACbis(cyclopentylmethyl) 2-methylpropanedioate
SMILESCC(C(=O)OCC1CCCC1)C(=O)OCC1CCCC1
InChIInChI=1S/C16H26O4/c1-12(15(17)19-10-13-6-2-3-7-13)16(18)20-11-14-8-4-5-9-14/h12-14H,2-11H2,1H3
InChIKeyDVJYBNLJFCDKJQ-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.09
Rot. Bonds6

About bis(cyclopentylmethyl) 2-methylpropanedioate

bis(cyclopentylmethyl) 2-methylpropanedioate (PubChem CID 174545990) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is bis(cyclopentylmethyl) 2-methylpropanedioate.

Molecular Properties

Compound Namebis(cyclopentylmethyl) 2-methylpropanedioate
PubChem CID174545990
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namebis(cyclopentylmethyl) 2-methylpropanedioate
SMILESCC(C(=O)OCC1CCCC1)C(=O)OCC1CCCC1
InChIInChI=1S/C16H26O4/c1-12(15(17)19-10-13-6-2-3-7-13)16(18)20-11-14-8-4-5-9-14/h12-14H,2-11H2,1H3
InChIKeyDVJYBNLJFCDKJQ-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(cyclopentylmethyl) 3-O-methyl 2-methylpropanedioate
CID 174748990
cyclopentylmethyl 2-methylpropanoate
CID 21063892
cyclohexylmethyl 2-amino-3-methylbutanoate
CID 62383261
cyclohexylmethyl 2-amino-2-cyclohexylacetate
CID 62383818
cyclopentylmethyl 2-aminobutanoate
CID 66322645
cyclopentylmethyl 2-amino-3,3-dimethylbutanoate
CID 66321580
1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate
CID 174749024
cyclohexylmethyl 2-iodobutanoate
CID 137452878
cyclopentylmethyl (2S)-2-aminopentanoate
CID 107565785
cyclopropylmethyl 2-sulfanylpropanoate
CID 107018198
cyclohexylmethyl 2-(aminomethyl)butanoate
CID 65218100
cyclohexylmethyl (2R)-2-aminopentanoate
CID 107565760

Frequently Asked Questions

What is the IUPAC name of bis(cyclopentylmethyl) 2-methylpropanedioate?
The IUPAC name of bis(cyclopentylmethyl) 2-methylpropanedioate (CID 174545990) is bis(cyclopentylmethyl) 2-methylpropanedioate.
What is the SMILES notation for bis(cyclopentylmethyl) 2-methylpropanedioate?
The canonical SMILES for bis(cyclopentylmethyl) 2-methylpropanedioate is CC(C(=O)OCC1CCCC1)C(=O)OCC1CCCC1.
What is the InChIKey of bis(cyclopentylmethyl) 2-methylpropanedioate?
The InChIKey is DVJYBNLJFCDKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-12(15(17)19-10-13-6-2-3-7-13)16(18)20-11-14-8-4-5-9-14/h12-14H,2-11H2,1H3.
What are the key properties of bis(cyclopentylmethyl) 2-methylpropanedioate?
bis(cyclopentylmethyl) 2-methylpropanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopentylmethyl) 2-methylpropanedioate is sourced from PubChem (CID 174545990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).