bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate

C22H34O4 — CID 137373947

IUPACbis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate
SMILESCC(C)COC(=O)C(=CC1(CC(C)C)C=CC=CC1)C(=O)OCC(C)C
InChIInChI=1S/C22H34O4/c1-16(2)12-22(10-8-7-9-11-22)13-19(20(23)25-14-17(3)4)21(24)26-15-18(5)6/h7-10,13,16-18H,11-12,14-15H2,1-6H3
InChIKeyYJJXARHXPBSLPL-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.86
Rot. Bonds9

About bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate

bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate (PubChem CID 137373947) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate
PubChem CID137373947
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namebis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate
SMILESCC(C)COC(=O)C(=CC1(CC(C)C)C=CC=CC1)C(=O)OCC(C)C
InChIInChI=1S/C22H34O4/c1-16(2)12-22(10-8-7-9-11-22)13-19(20(23)25-14-17(3)4)21(24)26-15-18(5)6/h7-10,13,16-18H,11-12,14-15H2,1-6H3
InChIKeyYJJXARHXPBSLPL-UHFFFAOYSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate (CID 137373947) is bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate is CC(C)COC(=O)C(=CC1(CC(C)C)C=CC=CC1)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate?
The InChIKey is YJJXARHXPBSLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-16(2)12-22(10-8-7-9-11-22)13-19(20(23)25-14-17(3)4)21(24)26-15-18(5)6/h7-10,13,16-18H,11-12,14-15H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate?
bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate has a molecular weight of 362.51 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate is sourced from PubChem (CID 137373947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).