5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate

C17H26O4 — CID 91700455

IUPAC5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC1CC=CCC1
InChIInChI=1S/C17H26O4/c1-14(2)11-12-20-16(18)9-6-10-17(19)21-13-15-7-4-3-5-8-15/h3-4,11,15H,5-10,12-13H2,1-2H3
InChIKeyWJMFVDLMUDJDBV-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.57
Rot. Bonds8

About 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate

5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91700455) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91700455
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC1CC=CCC1
InChIInChI=1S/C17H26O4/c1-14(2)11-12-20-16(18)9-6-10-17(19)21-13-15-7-4-3-5-8-15/h3-4,11,15H,5-10,12-13H2,1-2H3
InChIKeyWJMFVDLMUDJDBV-UHFFFAOYSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.57
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 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate (CID 91700455) is 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)OCC1CC=CCC1.
What is the InChIKey of 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is WJMFVDLMUDJDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-14(2)11-12-20-16(18)9-6-10-17(19)21-13-15-7-4-3-5-8-15/h3-4,11,15H,5-10,12-13H2,1-2H3.
What are the key properties of 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 294.39 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(cyclohex-3-en-1-ylmethyl) 1-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91700455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).