bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate

C18H26O6 — CID 54041456

IUPACbis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCC1CCC=CO1)OCC1CCC=CO1
InChIInChI=1S/C18H26O6/c19-17(23-13-15-7-3-5-11-21-15)9-1-2-10-18(20)24-14-16-8-4-6-12-22-16/h5-6,11-12,15-16H,1-4,7-10,13-14H2
InChIKeyLMPYEJPZCJLELH-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.02
Rot. Bonds9

About bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate

bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate (PubChem CID 54041456) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate.

Molecular Properties

Compound Namebis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate
PubChem CID54041456
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namebis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate
SMILESO=C(CCCCC(=O)OCC1CCC=CO1)OCC1CCC=CO1
InChIInChI=1S/C18H26O6/c19-17(23-13-15-7-3-5-11-21-15)9-1-2-10-18(20)24-14-16-8-4-6-12-22-16/h5-6,11-12,15-16H,1-4,7-10,13-14H2
InChIKeyLMPYEJPZCJLELH-UHFFFAOYSA-N
XLogP3.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.02
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 bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate?
The IUPAC name of bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate (CID 54041456) is bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate.
What is the SMILES notation for bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate?
The canonical SMILES for bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate is O=C(CCCCC(=O)OCC1CCC=CO1)OCC1CCC=CO1.
What is the InChIKey of bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate?
The InChIKey is LMPYEJPZCJLELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c19-17(23-13-15-7-3-5-11-21-15)9-1-2-10-18(20)24-14-16-8-4-6-12-22-16/h5-6,11-12,15-16H,1-4,7-10,13-14H2.
What are the key properties of bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate?
bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate has a molecular weight of 338.40 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dihydro-2H-pyran-2-ylmethyl) hexanedioate is sourced from PubChem (CID 54041456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).