ethyl dec-2-enoate;2-ethyldec-2-enoic acid

C24H44O4 — CID 173052455

IUPACethyl dec-2-enoate;2-ethyldec-2-enoic acid
SMILESCCCCCCCC=C(CC)C(=O)O.CCCCCCCC=CC(=O)OCC
InChIInChI=1S/2C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2;1-3-5-6-7-8-9-10-11(4-2)12(13)14/h10-11H,3-9H2,1-2H3;10H,3-9H2,1-2H3,(H,13,14)
InChIKeyIXRYYKQBTJAOLT-UHFFFAOYSA-N
MW396.61 g/mol
LogP7.23
Rot. Bonds16

About ethyl dec-2-enoate;2-ethyldec-2-enoic acid

ethyl dec-2-enoate;2-ethyldec-2-enoic acid (PubChem CID 173052455) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is ethyl dec-2-enoate;2-ethyldec-2-enoic acid.

Molecular Properties

Compound Nameethyl dec-2-enoate;2-ethyldec-2-enoic acid
PubChem CID173052455
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Nameethyl dec-2-enoate;2-ethyldec-2-enoic acid
SMILESCCCCCCCC=C(CC)C(=O)O.CCCCCCCC=CC(=O)OCC
InChIInChI=1S/2C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2;1-3-5-6-7-8-9-10-11(4-2)12(13)14/h10-11H,3-9H2,1-2H3;10H,3-9H2,1-2H3,(H,13,14)
InChIKeyIXRYYKQBTJAOLT-UHFFFAOYSA-N
XLogP7.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl dec-2-enoate;2-ethyldec-2-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 (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
ethyl (16Z)-docosa-2,13,16-trienoate
CID 175935939
undec-2-enoyl undec-2-enoate
CID 54428963
heptyl icos-2-enoate
CID 91580884
butyl icos-2-enoate
CID 91561454
ethyl (2Z)-deca-2,9-dienoate
CID 141142906
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450

Frequently Asked Questions

What is the IUPAC name of ethyl dec-2-enoate;2-ethyldec-2-enoic acid?
The IUPAC name of ethyl dec-2-enoate;2-ethyldec-2-enoic acid (CID 173052455) is ethyl dec-2-enoate;2-ethyldec-2-enoic acid.
What is the SMILES notation for ethyl dec-2-enoate;2-ethyldec-2-enoic acid?
The canonical SMILES for ethyl dec-2-enoate;2-ethyldec-2-enoic acid is CCCCCCCC=C(CC)C(=O)O.CCCCCCCC=CC(=O)OCC.
What is the InChIKey of ethyl dec-2-enoate;2-ethyldec-2-enoic acid?
The InChIKey is IXRYYKQBTJAOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2;1-3-5-6-7-8-9-10-11(4-2)12(13)14/h10-11H,3-9H2,1-2H3;10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of ethyl dec-2-enoate;2-ethyldec-2-enoic acid?
ethyl dec-2-enoate;2-ethyldec-2-enoic acid has a molecular weight of 396.61 g/mol, XLogP of 7.23, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl dec-2-enoate;2-ethyldec-2-enoic acid is sourced from PubChem (CID 173052455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).