dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate

C19H34O4 — CID 141320723

IUPACdipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate
SMILESCCCOC(=O)C1(C(=O)OCCC)CCC(C(C)C)C1C(C)C
InChIInChI=1S/C19H34O4/c1-7-11-22-17(20)19(18(21)23-12-8-2)10-9-15(13(3)4)16(19)14(5)6/h13-16H,7-12H2,1-6H3
InChIKeyNIOIJMQJHUIGLW-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.22
Rot. Bonds8

About dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate

dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate (PubChem CID 141320723) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate
PubChem CID141320723
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namedipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate
SMILESCCCOC(=O)C1(C(=O)OCCC)CCC(C(C)C)C1C(C)C
InChIInChI=1S/C19H34O4/c1-7-11-22-17(20)19(18(21)23-12-8-2)10-9-15(13(3)4)16(19)14(5)6/h13-16H,7-12H2,1-6H3
InChIKeyNIOIJMQJHUIGLW-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate (CID 141320723) is dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate is CCCOC(=O)C1(C(=O)OCCC)CCC(C(C)C)C1C(C)C.
What is the InChIKey of dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate?
The InChIKey is NIOIJMQJHUIGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-7-11-22-17(20)19(18(21)23-12-8-2)10-9-15(13(3)4)16(19)14(5)6/h13-16H,7-12H2,1-6H3.
What are the key properties of dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate?
dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate has a molecular weight of 326.48 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2,3-di(propan-2-yl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 141320723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).