dibutyl (E,7E)-7-ethylideneoct-3-enedioate

C18H30O4 — CID 135328924

IUPACdibutyl (E,7E)-7-ethylideneoct-3-enedioate
SMILESC/C=C(\CC/C=C/CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H30O4/c1-4-7-14-21-17(19)13-11-9-10-12-16(6-3)18(20)22-15-8-5-2/h6,9,11H,4-5,7-8,10,12-15H2,1-3H3/b11-9+,16-6+
InChIKeyZWQYRNABHSMNPU-MHXRHOFISA-N
MW310.43 g/mol
LogP4.35
Rot. Bonds12

About dibutyl (E,7E)-7-ethylideneoct-3-enedioate

dibutyl (E,7E)-7-ethylideneoct-3-enedioate (PubChem CID 135328924) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is dibutyl (E,7E)-7-ethylideneoct-3-enedioate.

Molecular Properties

Compound Namedibutyl (E,7E)-7-ethylideneoct-3-enedioate
PubChem CID135328924
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namedibutyl (E,7E)-7-ethylideneoct-3-enedioate
SMILESC/C=C(\CC/C=C/CC(=O)OCCCC)C(=O)OCCCC
InChIInChI=1S/C18H30O4/c1-4-7-14-21-17(19)13-11-9-10-12-16(6-3)18(20)22-15-8-5-2/h6,9,11H,4-5,7-8,10,12-15H2,1-3H3/b11-9+,16-6+
InChIKeyZWQYRNABHSMNPU-MHXRHOFISA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl (E)-oct-3-enoate
CID 91693487
nonyl (E)-oct-3-enoate
CID 91691438
butyl (E)-hex-4-enoate
CID 88959438
pentyl pent-3-enoate
CID 54134172
butyl (E)-dec-4-enoate
CID 88959422
butyl undec-5-enoate
CID 123460322
butyl (Z)-docos-13-enoate
CID 6436513
butyl undec-4-enoate
CID 123192913
butyl tetradec-6-enoate
CID 123290881
dimethyl (7E)-7-ethylideneoct-3-enedioate
CID 157457426
octadecyl 2-ethylideneicosanoate
CID 174753193
dihexadecyl oct-4-enedioate
CID 173208049

Frequently Asked Questions

What is the IUPAC name of dibutyl (E,7E)-7-ethylideneoct-3-enedioate?
The IUPAC name of dibutyl (E,7E)-7-ethylideneoct-3-enedioate (CID 135328924) is dibutyl (E,7E)-7-ethylideneoct-3-enedioate.
What is the SMILES notation for dibutyl (E,7E)-7-ethylideneoct-3-enedioate?
The canonical SMILES for dibutyl (E,7E)-7-ethylideneoct-3-enedioate is C/C=C(\CC/C=C/CC(=O)OCCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl (E,7E)-7-ethylideneoct-3-enedioate?
The InChIKey is ZWQYRNABHSMNPU-MHXRHOFISA-N. The full InChI is InChI=1S/C18H30O4/c1-4-7-14-21-17(19)13-11-9-10-12-16(6-3)18(20)22-15-8-5-2/h6,9,11H,4-5,7-8,10,12-15H2,1-3H3/b11-9+,16-6+.
What are the key properties of dibutyl (E,7E)-7-ethylideneoct-3-enedioate?
dibutyl (E,7E)-7-ethylideneoct-3-enedioate has a molecular weight of 310.43 g/mol, XLogP of 4.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (E,7E)-7-ethylideneoct-3-enedioate is sourced from PubChem (CID 135328924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).