4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate

C19H30O6 — CID 88603144

IUPAC4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCCC.CC=C(C=C(C)C(=O)O)C(=O)O
InChIInChI=1S/C11H20O2.C8H10O4/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-3-6(8(11)12)4-5(2)7(9)10/h6,10H,3-5,7-9H2,1-2H3;3-4H,1-2H3,(H,9,10)(H,11,12)
InChIKeyCBEGKVKXSAULMO-UHFFFAOYSA-N
MW354.44 g/mol
LogP4.12
Rot. Bonds10

About 4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate

4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate (PubChem CID 88603144) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is 4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate.

Molecular Properties

Compound Name4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate
PubChem CID88603144
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)CCCCC.CC=C(C=C(C)C(=O)O)C(=O)O
InChIInChI=1S/C11H20O2.C8H10O4/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-3-6(8(11)12)4-5(2)7(9)10/h6,10H,3-5,7-9H2,1-2H3;3-4H,1-2H3,(H,9,10)(H,11,12)
InChIKeyCBEGKVKXSAULMO-UHFFFAOYSA-N
XLogP4.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

octan-3-yl prop-2-enoate;prop-2-enoic acid
CID 87087074
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
dodecan-3-yl prop-2-enoate
CID 543279
ethanol;octan-3-yl prop-2-enoate
CID 158914224
but-3-enoic acid;octan-3-yl prop-2-enoate
CID 174501721
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;octan-3-yl prop-2-enoate
CID 88744319
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
tridecan-5-yl prop-2-enoate
CID 141073146
pentadecan-4-yl prop-2-enoate
CID 543287
4-prop-2-enoyloxynonan-2-yl prop-2-enoate
CID 102116709
3-prop-2-enoyloxypentadecanoic acid
CID 57233107

Frequently Asked Questions

What is the IUPAC name of 4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate?
The IUPAC name of 4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate (CID 88603144) is 4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate.
What is the SMILES notation for 4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate?
The canonical SMILES for 4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate is C=CC(=O)OC(CC)CCCCC.CC=C(C=C(C)C(=O)O)C(=O)O.
What is the InChIKey of 4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate?
The InChIKey is CBEGKVKXSAULMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C8H10O4/c1-4-7-8-9-10(5-2)13-11(12)6-3;1-3-6(8(11)12)4-5(2)7(9)10/h6,10H,3-5,7-9H2,1-2H3;3-4H,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate?
4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate has a molecular weight of 354.44 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylidene-2-methylpent-2-enedioic acid;octan-3-yl prop-2-enoate is sourced from PubChem (CID 88603144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).