dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate

C22H42O6 — CID 139989377

IUPACdipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate
SMILESCCCCCOC(=O)C(C)(OC(C)C)C(C)(OC(C)C)C(=O)OCCCCC
InChIInChI=1S/C22H42O6/c1-9-11-13-15-25-19(23)21(7,27-17(3)4)22(8,28-18(5)6)20(24)26-16-14-12-10-2/h17-18H,9-16H2,1-8H3
InChIKeyOPWDCTPOVKUWOC-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.82
Rot. Bonds15

About dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate

dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate (PubChem CID 139989377) has the molecular formula C22H42O6 and a molecular weight of 402.57 g/mol. Its IUPAC name is dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate.

Molecular Properties

Compound Namedipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate
PubChem CID139989377
Molecular FormulaC22H42O6
Molecular Weight402.57 g/mol
Exact Mass402.30
IUPAC Namedipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate
SMILESCCCCCOC(=O)C(C)(OC(C)C)C(C)(OC(C)C)C(=O)OCCCCC
InChIInChI=1S/C22H42O6/c1-9-11-13-15-25-19(23)21(7,27-17(3)4)22(8,28-18(5)6)20(24)26-16-14-12-10-2/h17-18H,9-16H2,1-8H3
InChIKeyOPWDCTPOVKUWOC-UHFFFAOYSA-N
XLogP4.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate?
The IUPAC name of dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate (CID 139989377) is dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate.
What is the SMILES notation for dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate?
The canonical SMILES for dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate is CCCCCOC(=O)C(C)(OC(C)C)C(C)(OC(C)C)C(=O)OCCCCC.
What is the InChIKey of dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate?
The InChIKey is OPWDCTPOVKUWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O6/c1-9-11-13-15-25-19(23)21(7,27-17(3)4)22(8,28-18(5)6)20(24)26-16-14-12-10-2/h17-18H,9-16H2,1-8H3.
What are the key properties of dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate?
dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate has a molecular weight of 402.57 g/mol, XLogP of 4.82, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2,3-dimethyl-2,3-di(propan-2-yloxy)butanedioate is sourced from PubChem (CID 139989377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).