dibutyl 2-hex-5-enylpropanedioate

C17H30O4 — CID 141391889

IUPACdibutyl 2-hex-5-enylpropanedioate
SMILESC=CCCCCC(C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C17H30O4/c1-4-7-10-11-12-15(16(18)20-13-8-5-2)17(19)21-14-9-6-3/h4,15H,1,5-14H2,2-3H3
InChIKeyYDDZZIXTJGGZJB-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.04
Rot. Bonds13

About dibutyl 2-hex-5-enylpropanedioate

dibutyl 2-hex-5-enylpropanedioate (PubChem CID 141391889) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is dibutyl 2-hex-5-enylpropanedioate.

Molecular Properties

Compound Namedibutyl 2-hex-5-enylpropanedioate
PubChem CID141391889
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namedibutyl 2-hex-5-enylpropanedioate
SMILESC=CCCCCC(C(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C17H30O4/c1-4-7-10-11-12-15(16(18)20-13-8-5-2)17(19)21-14-9-6-3/h4,15H,1,5-14H2,2-3H3
InChIKeyYDDZZIXTJGGZJB-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.04
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

dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983
butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate
CID 140973214
oct-7-enyl 2-methylpropanoate
CID 87633860
bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate
CID 101278845
ethyl 2-ethyloct-7-enoate
CID 175101308
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814
hept-6-enyl hexacosanoate
CID 102118795

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-hex-5-enylpropanedioate?
The IUPAC name of dibutyl 2-hex-5-enylpropanedioate (CID 141391889) is dibutyl 2-hex-5-enylpropanedioate.
What is the SMILES notation for dibutyl 2-hex-5-enylpropanedioate?
The canonical SMILES for dibutyl 2-hex-5-enylpropanedioate is C=CCCCCC(C(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-hex-5-enylpropanedioate?
The InChIKey is YDDZZIXTJGGZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-7-10-11-12-15(16(18)20-13-8-5-2)17(19)21-14-9-6-3/h4,15H,1,5-14H2,2-3H3.
What are the key properties of dibutyl 2-hex-5-enylpropanedioate?
dibutyl 2-hex-5-enylpropanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-hex-5-enylpropanedioate is sourced from PubChem (CID 141391889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).