dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate

C16H26O4 — CID 11208322

IUPACdipropan-2-yl 2-(cyclohexylmethylidene)propanedioate
SMILESCC(C)OC(=O)C(=CC1CCCCC1)C(=O)OC(C)C
InChIInChI=1S/C16H26O4/c1-11(2)19-15(17)14(16(18)20-12(3)4)10-13-8-6-5-7-9-13/h10-13H,5-9H2,1-4H3
InChIKeyONSHPAPBFNOXMY-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.40
Rot. Bonds5

About dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate

dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate (PubChem CID 11208322) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(cyclohexylmethylidene)propanedioate
PubChem CID11208322
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namedipropan-2-yl 2-(cyclohexylmethylidene)propanedioate
SMILESCC(C)OC(=O)C(=CC1CCCCC1)C(=O)OC(C)C
InChIInChI=1S/C16H26O4/c1-11(2)19-15(17)14(16(18)20-12(3)4)10-13-8-6-5-7-9-13/h10-13H,5-9H2,1-4H3
InChIKeyONSHPAPBFNOXMY-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.40
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 dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate?
The IUPAC name of dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate (CID 11208322) is dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate is CC(C)OC(=O)C(=CC1CCCCC1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate?
The InChIKey is ONSHPAPBFNOXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-11(2)19-15(17)14(16(18)20-12(3)4)10-13-8-6-5-7-9-13/h10-13H,5-9H2,1-4H3.
What are the key properties of dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate?
dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(cyclohexylmethylidene)propanedioate is sourced from PubChem (CID 11208322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).