[(3S)-dec-1-en-3-yl] (E)-but-2-enoate

C14H24O2 — CID 102131793

IUPAC[(3S)-dec-1-en-3-yl] (E)-but-2-enoate
SMILESC=C[C@H](CCCCCCC)OC(=O)/C=C/C
InChIInChI=1S/C14H24O2/c1-4-7-8-9-10-12-13(6-3)16-14(15)11-5-2/h5-6,11,13H,3-4,7-10,12H2,1-2H3/b11-5+/t13-/m1/s1
InChIKeyBTKITUKNSYEMNP-HQIZRNBFSA-N
MW224.34 g/mol
LogP4.02
Rot. Bonds9

About [(3S)-dec-1-en-3-yl] (E)-but-2-enoate

[(3S)-dec-1-en-3-yl] (E)-but-2-enoate (PubChem CID 102131793) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is [(3S)-dec-1-en-3-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(3S)-dec-1-en-3-yl] (E)-but-2-enoate
PubChem CID102131793
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name[(3S)-dec-1-en-3-yl] (E)-but-2-enoate
SMILESC=C[C@H](CCCCCCC)OC(=O)/C=C/C
InChIInChI=1S/C14H24O2/c1-4-7-8-9-10-12-13(6-3)16-14(15)11-5-2/h5-6,11,13H,3-4,7-10,12H2,1-2H3/b11-5+/t13-/m1/s1
InChIKeyBTKITUKNSYEMNP-HQIZRNBFSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

undec-1-en-3-yl acetate
CID 3023472
oct-1-en-3-yl 2,2-dichloroacetate
CID 102074995
3-methoxynon-1-ene
CID 12563924
[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate
CID 14535361
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate
CID 91702070
[(E)-tricos-8-en-7-yl] prop-2-enoate
CID 22066051
dodecyl (E)-but-2-enoate
CID 5462914
oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate
CID 91732064
3-oct-1-en-3-yloxyoct-1-ene
CID 21413587
didodecan-5-yl (E)-but-2-enedioate
CID 87334763

Frequently Asked Questions

What is the IUPAC name of [(3S)-dec-1-en-3-yl] (E)-but-2-enoate?
The IUPAC name of [(3S)-dec-1-en-3-yl] (E)-but-2-enoate (CID 102131793) is [(3S)-dec-1-en-3-yl] (E)-but-2-enoate.
What is the SMILES notation for [(3S)-dec-1-en-3-yl] (E)-but-2-enoate?
The canonical SMILES for [(3S)-dec-1-en-3-yl] (E)-but-2-enoate is C=C[C@H](CCCCCCC)OC(=O)/C=C/C.
What is the InChIKey of [(3S)-dec-1-en-3-yl] (E)-but-2-enoate?
The InChIKey is BTKITUKNSYEMNP-HQIZRNBFSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-7-8-9-10-12-13(6-3)16-14(15)11-5-2/h5-6,11,13H,3-4,7-10,12H2,1-2H3/b11-5+/t13-/m1/s1.
What are the key properties of [(3S)-dec-1-en-3-yl] (E)-but-2-enoate?
[(3S)-dec-1-en-3-yl] (E)-but-2-enoate has a molecular weight of 224.34 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-dec-1-en-3-yl] (E)-but-2-enoate is sourced from PubChem (CID 102131793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).