dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate

C16H22O4 — CID 23631830

IUPACdimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate
SMILESC=C=CCC(CC1=CCCCC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O4/c1-4-5-11-16(14(17)19-2,15(18)20-3)12-13-9-7-6-8-10-13/h5,9H,1,6-8,10-12H2,2-3H3
InChIKeyNWXHIRFEKICRFK-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.94
Rot. Bonds6

About dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate

dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate (PubChem CID 23631830) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate
PubChem CID23631830
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namedimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate
SMILESC=C=CCC(CC1=CCCCC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O4/c1-4-5-11-16(14(17)19-2,15(18)20-3)12-13-9-7-6-8-10-13/h5,9H,1,6-8,10-12H2,2-3H3
InChIKeyNWXHIRFEKICRFK-UHFFFAOYSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate?
The IUPAC name of dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate (CID 23631830) is dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate.
What is the SMILES notation for dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate?
The canonical SMILES for dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate is C=C=CCC(CC1=CCCCC1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate?
The InChIKey is NWXHIRFEKICRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-5-11-16(14(17)19-2,15(18)20-3)12-13-9-7-6-8-10-13/h5,9H,1,6-8,10-12H2,2-3H3.
What are the key properties of dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate?
dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate is sourced from PubChem (CID 23631830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).