dicyclohexyl 2,3-dihexylbut-2-enedioate

C28H48O4 — CID 90867003

IUPACdicyclohexyl 2,3-dihexylbut-2-enedioate
SMILESCCCCCCC(C(=O)OC1CCCCC1)=C(CCCCCC)C(=O)OC1CCCCC1
InChIInChI=1S/C28H48O4/c1-3-5-7-15-21-25(27(29)31-23-17-11-9-12-18-23)26(22-16-8-6-4-2)28(30)32-24-19-13-10-14-20-24/h23-24H,3-22H2,1-2H3
InChIKeyBSOWILSWHQJAQC-UHFFFAOYSA-N
MW448.69 g/mol
LogP7.98
Rot. Bonds14

About dicyclohexyl 2,3-dihexylbut-2-enedioate

dicyclohexyl 2,3-dihexylbut-2-enedioate (PubChem CID 90867003) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is dicyclohexyl 2,3-dihexylbut-2-enedioate.

Molecular Properties

Compound Namedicyclohexyl 2,3-dihexylbut-2-enedioate
PubChem CID90867003
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Namedicyclohexyl 2,3-dihexylbut-2-enedioate
SMILESCCCCCCC(C(=O)OC1CCCCC1)=C(CCCCCC)C(=O)OC1CCCCC1
InChIInChI=1S/C28H48O4/c1-3-5-7-15-21-25(27(29)31-23-17-11-9-12-18-23)26(22-16-8-6-4-2)28(30)32-24-19-13-10-14-20-24/h23-24H,3-22H2,1-2H3
InChIKeyBSOWILSWHQJAQC-UHFFFAOYSA-N
XLogP7.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 2,3-dihexylbut-2-enedioate?
The IUPAC name of dicyclohexyl 2,3-dihexylbut-2-enedioate (CID 90867003) is dicyclohexyl 2,3-dihexylbut-2-enedioate.
What is the SMILES notation for dicyclohexyl 2,3-dihexylbut-2-enedioate?
The canonical SMILES for dicyclohexyl 2,3-dihexylbut-2-enedioate is CCCCCCC(C(=O)OC1CCCCC1)=C(CCCCCC)C(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl 2,3-dihexylbut-2-enedioate?
The InChIKey is BSOWILSWHQJAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-3-5-7-15-21-25(27(29)31-23-17-11-9-12-18-23)26(22-16-8-6-4-2)28(30)32-24-19-13-10-14-20-24/h23-24H,3-22H2,1-2H3.
What are the key properties of dicyclohexyl 2,3-dihexylbut-2-enedioate?
dicyclohexyl 2,3-dihexylbut-2-enedioate has a molecular weight of 448.69 g/mol, XLogP of 7.98, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 2,3-dihexylbut-2-enedioate is sourced from PubChem (CID 90867003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).