acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate

C16H26O6 — CID 174802121

IUPACacetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate
SMILESC=C/C(=C/C(=O)OCCCC)C(=O)OCCCC.CC(=O)O
InChIInChI=1S/C14H22O4.C2H4O2/c1-4-7-9-17-13(15)11-12(6-3)14(16)18-10-8-5-2;1-2(3)4/h6,11H,3-5,7-10H2,1-2H3;1H3,(H,3,4)/b12-11-;
InChIKeyNNWGJEZFSCDEGG-AFEZEDKISA-N
MW314.38 g/mol
LogP2.88
Rot. Bonds9

About acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate

acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate (PubChem CID 174802121) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate.

Molecular Properties

Compound Nameacetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate
PubChem CID174802121
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Nameacetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate
SMILESC=C/C(=C/C(=O)OCCCC)C(=O)OCCCC.CC(=O)O
InChIInChI=1S/C14H22O4.C2H4O2/c1-4-7-9-17-13(15)11-12(6-3)14(16)18-10-8-5-2;1-2(3)4/h6,11H,3-5,7-10H2,1-2H3;1H3,(H,3,4)/b12-11-;
InChIKeyNNWGJEZFSCDEGG-AFEZEDKISA-N
XLogP2.88
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butyl 3-hydroxybut-2-enoate
CID 86173564
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (E)-2-iodobut-2-enedioate
CID 87924645
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 142744070
butan-2-one;butyl prop-2-enoate
CID 88737685
pentyl (2E)-2-ethenylpenta-2,4-dienoate
CID 144992758
(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid
CID 174870644
4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734

Frequently Asked Questions

What is the IUPAC name of acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate?
The IUPAC name of acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate (CID 174802121) is acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate.
What is the SMILES notation for acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate?
The canonical SMILES for acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate is C=C/C(=C/C(=O)OCCCC)C(=O)OCCCC.CC(=O)O.
What is the InChIKey of acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate?
The InChIKey is NNWGJEZFSCDEGG-AFEZEDKISA-N. The full InChI is InChI=1S/C14H22O4.C2H4O2/c1-4-7-9-17-13(15)11-12(6-3)14(16)18-10-8-5-2;1-2(3)4/h6,11H,3-5,7-10H2,1-2H3;1H3,(H,3,4)/b12-11-;.
What are the key properties of acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate?
acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate has a molecular weight of 314.38 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate is sourced from PubChem (CID 174802121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).