dimethyl (E)-2-prop-2-enylhex-3-enedioate

C11H16O4 — CID 22630167

IUPACdimethyl (E)-2-prop-2-enylhex-3-enedioate
SMILESC=CCC(/C=C/CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-4-6-9(11(13)15-3)7-5-8-10(12)14-2/h4-5,7,9H,1,6,8H2,2-3H3/b7-5+
InChIKeyWQYDDSFCSVIGIA-FNORWQNLSA-N
MW212.24 g/mol
LogP1.47
Rot. Bonds6

About dimethyl (E)-2-prop-2-enylhex-3-enedioate

dimethyl (E)-2-prop-2-enylhex-3-enedioate (PubChem CID 22630167) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl (E)-2-prop-2-enylhex-3-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-prop-2-enylhex-3-enedioate
PubChem CID22630167
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl (E)-2-prop-2-enylhex-3-enedioate
SMILESC=CCC(/C=C/CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-4-6-9(11(13)15-3)7-5-8-10(12)14-2/h4-5,7,9H,1,6,8H2,2-3H3/b7-5+
InChIKeyWQYDDSFCSVIGIA-FNORWQNLSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3Z,6Z)-deca-3,6,9-trienoate
CID 118680106
methyl (Z)-5-methylhex-3-enoate
CID 117268010
methyl 2-aminopent-4-enoate
CID 10877146
ethane;methyl (2S)-2-aminopent-4-enoate
CID 143525314
methyl 2-(2-oxoethyl)but-3-enoate
CID 123768529
dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate
CID 10420853
methyl (E,5R)-5-nitrohex-3-enoate
CID 10725880
methyl 5-methylsulfonylhex-3-enoate
CID 175919931
methyl 4-methyl-3-oxohept-6-enoate
CID 14289171
methyl (E)-6-oxohept-3-enoate
CID 58421988
(E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid
CID 59539445
methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate
CID 139593684

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-prop-2-enylhex-3-enedioate?
The IUPAC name of dimethyl (E)-2-prop-2-enylhex-3-enedioate (CID 22630167) is dimethyl (E)-2-prop-2-enylhex-3-enedioate.
What is the SMILES notation for dimethyl (E)-2-prop-2-enylhex-3-enedioate?
The canonical SMILES for dimethyl (E)-2-prop-2-enylhex-3-enedioate is C=CCC(/C=C/CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-prop-2-enylhex-3-enedioate?
The InChIKey is WQYDDSFCSVIGIA-FNORWQNLSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-6-9(11(13)15-3)7-5-8-10(12)14-2/h4-5,7,9H,1,6,8H2,2-3H3/b7-5+.
What are the key properties of dimethyl (E)-2-prop-2-enylhex-3-enedioate?
dimethyl (E)-2-prop-2-enylhex-3-enedioate has a molecular weight of 212.24 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-prop-2-enylhex-3-enedioate is sourced from PubChem (CID 22630167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).