dihexyl 2-prop-2-enyl-2-propylpropanedioate

C21H38O4 — CID 171777566

IUPACdihexyl 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C21H38O4/c1-5-9-11-13-17-24-19(22)21(15-7-3,16-8-4)20(23)25-18-14-12-10-6-2/h7H,3,5-6,8-18H2,1-2,4H3
InChIKeyYCUUMYWMPBSKGE-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.60
Rot. Bonds16

About dihexyl 2-prop-2-enyl-2-propylpropanedioate

dihexyl 2-prop-2-enyl-2-propylpropanedioate (PubChem CID 171777566) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is dihexyl 2-prop-2-enyl-2-propylpropanedioate.

Molecular Properties

Compound Namedihexyl 2-prop-2-enyl-2-propylpropanedioate
PubChem CID171777566
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namedihexyl 2-prop-2-enyl-2-propylpropanedioate
SMILESC=CCC(CCC)(C(=O)OCCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C21H38O4/c1-5-9-11-13-17-24-19(22)21(15-7-3,16-8-4)20(23)25-18-14-12-10-6-2/h7H,3,5-6,8-18H2,1-2,4H3
InChIKeyYCUUMYWMPBSKGE-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 dihexyl 2-prop-2-enyl-2-propylpropanedioate?
The IUPAC name of dihexyl 2-prop-2-enyl-2-propylpropanedioate (CID 171777566) is dihexyl 2-prop-2-enyl-2-propylpropanedioate.
What is the SMILES notation for dihexyl 2-prop-2-enyl-2-propylpropanedioate?
The canonical SMILES for dihexyl 2-prop-2-enyl-2-propylpropanedioate is C=CCC(CCC)(C(=O)OCCCCCC)C(=O)OCCCCCC.
What is the InChIKey of dihexyl 2-prop-2-enyl-2-propylpropanedioate?
The InChIKey is YCUUMYWMPBSKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-5-9-11-13-17-24-19(22)21(15-7-3,16-8-4)20(23)25-18-14-12-10-6-2/h7H,3,5-6,8-18H2,1-2,4H3.
What are the key properties of dihexyl 2-prop-2-enyl-2-propylpropanedioate?
dihexyl 2-prop-2-enyl-2-propylpropanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2-prop-2-enyl-2-propylpropanedioate is sourced from PubChem (CID 171777566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).