ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid

C20H36O4 — CID 87305090

IUPACethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid
SMILESCCCC/C=C/CC(=O)OCC.CCCCC=CC(CC)C(=O)O
InChIInChI=1S/2C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2;1-3-5-6-7-8-9(4-2)10(11)12/h7-8H,3-6,9H2,1-2H3;7-9H,3-6H2,1-2H3,(H,11,12)/b8-7+;
InChIKeyRBKBRJOJECDXEP-USRGLUTNSA-N
MW340.50 g/mol
LogP5.53
Rot. Bonds12

About ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid

ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid (PubChem CID 87305090) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid.

Molecular Properties

Compound Nameethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid
PubChem CID87305090
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Nameethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid
SMILESCCCC/C=C/CC(=O)OCC.CCCCC=CC(CC)C(=O)O
InChIInChI=1S/2C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2;1-3-5-6-7-8-9(4-2)10(11)12/h7-8H,3-6,9H2,1-2H3;7-9H,3-6H2,1-2H3,(H,11,12)/b8-7+;
InChIKeyRBKBRJOJECDXEP-USRGLUTNSA-N
XLogP5.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl oct-3-enoate;2-ethyloct-3-enoic acid
CID 173052516
(E)-2-ethylnon-3-enoic acid
CID 166071468
ethyl (3Z,6Z)-dodeca-3,6-dienoate
CID 134980276
ethyl hept-3-enoate
CID 533698
butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)
CID 174385274
(E)-2-butyloct-3-enoic acid;methyl hexanoate
CID 175934998
heptyl (E)-oct-3-enoate
CID 91693487
nonyl (E)-oct-3-enoate
CID 91691438
2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
ethyl 3-sulfanyldec-4-enoate
CID 54509011
ethyl (5Z,7E)-dodeca-5,7-dienoate
CID 14633807
ethyl octadec-8-enoate
CID 71350628

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid?
The IUPAC name of ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid (CID 87305090) is ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid.
What is the SMILES notation for ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid?
The canonical SMILES for ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid is CCCC/C=C/CC(=O)OCC.CCCCC=CC(CC)C(=O)O.
What is the InChIKey of ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid?
The InChIKey is RBKBRJOJECDXEP-USRGLUTNSA-N. The full InChI is InChI=1S/2C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2;1-3-5-6-7-8-9(4-2)10(11)12/h7-8H,3-6,9H2,1-2H3;7-9H,3-6H2,1-2H3,(H,11,12)/b8-7+;.
What are the key properties of ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid?
ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid has a molecular weight of 340.50 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-oct-3-enoate;2-ethyloct-3-enoic acid is sourced from PubChem (CID 87305090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).