dipentyl 2-butyl-2-prop-2-enylpropanedioate

C20H36O4 — CID 141391860

IUPACdipentyl 2-butyl-2-prop-2-enylpropanedioate
SMILESC=CCC(CCCC)(C(=O)OCCCCC)C(=O)OCCCCC
InChIInChI=1S/C20H36O4/c1-5-9-12-16-23-18(21)20(14-8-4,15-11-7-3)19(22)24-17-13-10-6-2/h8H,4-7,9-17H2,1-3H3
InChIKeyQGYBAXMHEXXJKI-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.21
Rot. Bonds15

About dipentyl 2-butyl-2-prop-2-enylpropanedioate

dipentyl 2-butyl-2-prop-2-enylpropanedioate (PubChem CID 141391860) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is dipentyl 2-butyl-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedipentyl 2-butyl-2-prop-2-enylpropanedioate
PubChem CID141391860
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namedipentyl 2-butyl-2-prop-2-enylpropanedioate
SMILESC=CCC(CCCC)(C(=O)OCCCCC)C(=O)OCCCCC
InChIInChI=1S/C20H36O4/c1-5-9-12-16-23-18(21)20(14-8-4,15-11-7-3)19(22)24-17-13-10-6-2/h8H,4-7,9-17H2,1-3H3
InChIKeyQGYBAXMHEXXJKI-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.21
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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Related Compounds

dipentyl 2-methyl-2-prop-2-enylpropanedioate
CID 171777546
pentyl 2-(hydroxymethyl)-2-prop-2-enylpent-4-enoate
CID 87378162
2-methyl-2-pentoxycarbonylpent-4-enoic acid
CID 175563295
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
CID 175116511
pentyl 2-ethenyl-2-methylheptanoate
CID 87812089
bis(2-methylpropyl) 2-prop-2-enyl-2-propylpropanedioate
CID 171777573

Frequently Asked Questions

What is the IUPAC name of dipentyl 2-butyl-2-prop-2-enylpropanedioate?
The IUPAC name of dipentyl 2-butyl-2-prop-2-enylpropanedioate (CID 141391860) is dipentyl 2-butyl-2-prop-2-enylpropanedioate.
What is the SMILES notation for dipentyl 2-butyl-2-prop-2-enylpropanedioate?
The canonical SMILES for dipentyl 2-butyl-2-prop-2-enylpropanedioate is C=CCC(CCCC)(C(=O)OCCCCC)C(=O)OCCCCC.
What is the InChIKey of dipentyl 2-butyl-2-prop-2-enylpropanedioate?
The InChIKey is QGYBAXMHEXXJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-9-12-16-23-18(21)20(14-8-4,15-11-7-3)19(22)24-17-13-10-6-2/h8H,4-7,9-17H2,1-3H3.
What are the key properties of dipentyl 2-butyl-2-prop-2-enylpropanedioate?
dipentyl 2-butyl-2-prop-2-enylpropanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.21, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentyl 2-butyl-2-prop-2-enylpropanedioate is sourced from PubChem (CID 141391860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).