ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate

C19H32O4 — CID 71600322

IUPACethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate
SMILESCCCCCCC/C=C/C=C(\C)[C@@H](CC(=O)OCC)OC(C)=O
InChIInChI=1S/C19H32O4/c1-5-7-8-9-10-11-12-13-14-16(3)18(23-17(4)20)15-19(21)22-6-2/h12-14,18H,5-11,15H2,1-4H3/b13-12+,16-14+/t18-/m1/s1
InChIKeyPDFTYHAULNRFRO-HXEOLFSZSA-N
MW324.46 g/mol
LogP4.73
Rot. Bonds12

About ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate

ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate (PubChem CID 71600322) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate.

Molecular Properties

Compound Nameethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate
PubChem CID71600322
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Nameethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate
SMILESCCCCCCC/C=C/C=C(\C)[C@@H](CC(=O)OCC)OC(C)=O
InChIInChI=1S/C19H32O4/c1-5-7-8-9-10-11-12-13-14-16(3)18(23-17(4)20)15-19(21)22-6-2/h12-14,18H,5-11,15H2,1-4H3/b13-12+,16-14+/t18-/m1/s1
InChIKeyPDFTYHAULNRFRO-HXEOLFSZSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate with MolForge

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Related Compounds

Xestin A
CID 5352066
methyl (5Z,8Z,11Z,13E,15S)-15-acetyloxyicosa-5,8,11,13-tetraenoate
CID 13723988
methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 14775737
Xestin B
CID 21634503
Dichotellate A
CID 52921874
Dichotellate B
CID 52921875
methyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 44585492
methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate
CID 44585493
methyl (5Z,8Z,10E,12S,14Z,17Z)-12-acetyloxyicosa-5,8,10,14,17-pentaenoate
CID 14056112
methyl (12R)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate
CID 162867535
methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate
CID 162889134
(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-pentyl-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 177650956

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate?
The IUPAC name of ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate (CID 71600322) is ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate.
What is the SMILES notation for ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate?
The canonical SMILES for ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate is CCCCCCC/C=C/C=C(\C)[C@@H](CC(=O)OCC)OC(C)=O.
What is the InChIKey of ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate?
The InChIKey is PDFTYHAULNRFRO-HXEOLFSZSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-7-8-9-10-11-12-13-14-16(3)18(23-17(4)20)15-19(21)22-6-2/h12-14,18H,5-11,15H2,1-4H3/b13-12+,16-14+/t18-/m1/s1.
What are the key properties of ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate?
ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate has a molecular weight of 324.46 g/mol, XLogP of 4.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4E,6E)-3-acetyloxy-4-methyltetradeca-4,6-dienoate is sourced from PubChem (CID 71600322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).