ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate

C18H30O4 — CID 144690797

IUPACethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate
SMILESC=C.C=C/C=C(\C=C/C)CCC(OC(C)=O)C(=O)OC.CC
InChIInChI=1S/C14H20O4.C2H6.C2H4/c1-5-7-12(8-6-2)9-10-13(14(16)17-4)18-11(3)15;2*1-2/h5-8,13H,1,9-10H2,2-4H3;1-2H3;1-2H2/b8-6-,12-7+;;
InChIKeyNDBBLANAMCQYFL-YNUTXKHCSA-N
MW310.43 g/mol
LogP4.39
Rot. Bonds7

About ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate

ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate (PubChem CID 144690797) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate.

Molecular Properties

Compound Nameethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate
PubChem CID144690797
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nameethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate
SMILESC=C.C=C/C=C(\C=C/C)CCC(OC(C)=O)C(=O)OC.CC
InChIInChI=1S/C14H20O4.C2H6.C2H4/c1-5-7-12(8-6-2)9-10-13(14(16)17-4)18-11(3)15;2*1-2/h5-8,13H,1,9-10H2,2-4H3;1-2H3;1-2H2/b8-6-,12-7+;;
InChIKeyNDBBLANAMCQYFL-YNUTXKHCSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5Z,7E,9E,11E)-tetradeca-5,7,9,11-tetraenyl] (2R)-2-acetyloxy-3-methylbutanoate
CID 162650991
Methyl (6z)-2-methoxy-6-hexadecenoate
CID 11822655
(6Z,9Z,12Z)-1,3-Dimethoxypropan-2-yl octadeca-6,9,12-trienoate
CID 91694346
Propan-2-yl 7-methyl-2-oxooct-6-enoate
CID 15522342
cis-Octadec-9-enoic acid 1-methoxycarbonyl-ethyl ester
CID 129658400
Butyl 2-oleoyloxypropionate
CID 129659176
2-Oleoyloxy-propionic acid ethyl ester
CID 129659419
Methyl (6z)-2-methoxy-6-heptadecenoate
CID 129724958
Methyl (6z)-2-methoxy-6-octadecenoate
CID 129724978
Methyl acetoxylinolenate
CID 129866513
Methyl 2-acetoxyoctadec-11-enoate
CID 138403019
2-O-(1-ethoxy-1-oxohept-6-en-2-yl) 1-O-methyl oxalate
CID 166442044

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate?
The IUPAC name of ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate (CID 144690797) is ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate.
What is the SMILES notation for ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate?
The canonical SMILES for ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate is C=C.C=C/C=C(\C=C/C)CCC(OC(C)=O)C(=O)OC.CC.
What is the InChIKey of ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate?
The InChIKey is NDBBLANAMCQYFL-YNUTXKHCSA-N. The full InChI is InChI=1S/C14H20O4.C2H6.C2H4/c1-5-7-12(8-6-2)9-10-13(14(16)17-4)18-11(3)15;2*1-2/h5-8,13H,1,9-10H2,2-4H3;1-2H3;1-2H2/b8-6-,12-7+;;.
What are the key properties of ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate?
ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate has a molecular weight of 310.43 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;methyl (5Z)-2-acetyloxy-5-[(Z)-prop-1-enyl]octa-5,7-dienoate is sourced from PubChem (CID 144690797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).