ethyl (E,7S)-7-methoxytetradec-4-enoate

C17H32O3 — CID 102153727

IUPACethyl (E,7S)-7-methoxytetradec-4-enoate
SMILESCCCCCCC[C@@H](C/C=C/CCC(=O)OCC)OC
InChIInChI=1S/C17H32O3/c1-4-6-7-8-10-13-16(19-3)14-11-9-12-15-17(18)20-5-2/h9,11,16H,4-8,10,12-15H2,1-3H3/b11-9+/t16-/m0/s1
InChIKeyMVDSKTZVRJAPQS-SOGBHIHOSA-N
MW284.44 g/mol
LogP4.65
Rot. Bonds13

About ethyl (E,7S)-7-methoxytetradec-4-enoate

ethyl (E,7S)-7-methoxytetradec-4-enoate (PubChem CID 102153727) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is ethyl (E,7S)-7-methoxytetradec-4-enoate.

Molecular Properties

Compound Nameethyl (E,7S)-7-methoxytetradec-4-enoate
PubChem CID102153727
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Nameethyl (E,7S)-7-methoxytetradec-4-enoate
SMILESCCCCCCC[C@@H](C/C=C/CCC(=O)OCC)OC
InChIInChI=1S/C17H32O3/c1-4-6-7-8-10-13-16(19-3)14-11-9-12-15-17(18)20-5-2/h9,11,16H,4-8,10,12-15H2,1-3H3/b11-9+/t16-/m0/s1
InChIKeyMVDSKTZVRJAPQS-SOGBHIHOSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl Oleate
CID 5363269
Methyl Oleate
CID 5364509
11-Tetradecenyl acetate, (11E)-
CID 5367650
Methyl linoleate
CID 5284421
Butyl Oleate
CID 5354342
Oxacycloheptadec-8-en-2-one, (8Z)-
CID 5365703
11-Tetradecenyl acetate, (11Z)-
CID 5367692
Methyl Ricinoleate
CID 5354133
Ethyl linolenate
CID 5367460
Vernolic acid
CID 5356421
(Z)-9-Tetradecenyl acetate
CID 5364714
9,12-Tetradecadien-1-ol, 1-acetate, (9E,12Z)-
CID 6436633

Frequently Asked Questions

What is the IUPAC name of ethyl (E,7S)-7-methoxytetradec-4-enoate?
The IUPAC name of ethyl (E,7S)-7-methoxytetradec-4-enoate (CID 102153727) is ethyl (E,7S)-7-methoxytetradec-4-enoate.
What is the SMILES notation for ethyl (E,7S)-7-methoxytetradec-4-enoate?
The canonical SMILES for ethyl (E,7S)-7-methoxytetradec-4-enoate is CCCCCCC[C@@H](C/C=C/CCC(=O)OCC)OC.
What is the InChIKey of ethyl (E,7S)-7-methoxytetradec-4-enoate?
The InChIKey is MVDSKTZVRJAPQS-SOGBHIHOSA-N. The full InChI is InChI=1S/C17H32O3/c1-4-6-7-8-10-13-16(19-3)14-11-9-12-15-17(18)20-5-2/h9,11,16H,4-8,10,12-15H2,1-3H3/b11-9+/t16-/m0/s1.
What are the key properties of ethyl (E,7S)-7-methoxytetradec-4-enoate?
ethyl (E,7S)-7-methoxytetradec-4-enoate has a molecular weight of 284.44 g/mol, XLogP of 4.65, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,7S)-7-methoxytetradec-4-enoate is sourced from PubChem (CID 102153727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).