bis(cyclohex-3-en-1-ylmethyl) pentanedioate

C19H28O4 — CID 91700471

IUPACbis(cyclohex-3-en-1-ylmethyl) pentanedioate
SMILESO=C(CCCC(=O)OCC1CC=CCC1)OCC1CC=CCC1
InChIInChI=1S/C19H28O4/c20-18(22-14-16-8-3-1-4-9-16)12-7-13-19(21)23-15-17-10-5-2-6-11-17/h1-3,5,16-17H,4,6-15H2
InChIKeyNQMDXDBHWQEXFC-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.96
Rot. Bonds8

About bis(cyclohex-3-en-1-ylmethyl) pentanedioate

bis(cyclohex-3-en-1-ylmethyl) pentanedioate (PubChem CID 91700471) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is bis(cyclohex-3-en-1-ylmethyl) pentanedioate.

Molecular Properties

Compound Namebis(cyclohex-3-en-1-ylmethyl) pentanedioate
PubChem CID91700471
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namebis(cyclohex-3-en-1-ylmethyl) pentanedioate
SMILESO=C(CCCC(=O)OCC1CC=CCC1)OCC1CC=CCC1
InChIInChI=1S/C19H28O4/c20-18(22-14-16-8-3-1-4-9-16)12-7-13-19(21)23-15-17-10-5-2-6-11-17/h1-3,5,16-17H,4,6-15H2
InChIKeyNQMDXDBHWQEXFC-UHFFFAOYSA-N
XLogP3.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclohex-3-en-1-ylmethyl) pentanedioate?
The IUPAC name of bis(cyclohex-3-en-1-ylmethyl) pentanedioate (CID 91700471) is bis(cyclohex-3-en-1-ylmethyl) pentanedioate.
What is the SMILES notation for bis(cyclohex-3-en-1-ylmethyl) pentanedioate?
The canonical SMILES for bis(cyclohex-3-en-1-ylmethyl) pentanedioate is O=C(CCCC(=O)OCC1CC=CCC1)OCC1CC=CCC1.
What is the InChIKey of bis(cyclohex-3-en-1-ylmethyl) pentanedioate?
The InChIKey is NQMDXDBHWQEXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c20-18(22-14-16-8-3-1-4-9-16)12-7-13-19(21)23-15-17-10-5-2-6-11-17/h1-3,5,16-17H,4,6-15H2.
What are the key properties of bis(cyclohex-3-en-1-ylmethyl) pentanedioate?
bis(cyclohex-3-en-1-ylmethyl) pentanedioate has a molecular weight of 320.43 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohex-3-en-1-ylmethyl) pentanedioate is sourced from PubChem (CID 91700471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).