[(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate

C20H30O4 — CID 6375070

IUPAC[(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate
SMILESC=CC(C)(O)/C=C/C=C(\C)C(CC1OC1(C)C)OC(=O)/C(C)=C/C
InChIInChI=1S/C20H30O4/c1-8-14(3)18(21)23-16(13-17-19(5,6)24-17)15(4)11-10-12-20(7,22)9-2/h8-12,16-17,22H,2,13H2,1,3-7H3/b12-10+,14-8+,15-11+
InChIKeyVXKDXPKKPDBCSU-QNIZWZRFSA-N
MW334.46 g/mol
LogP3.87
Rot. Bonds8

About [(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate

[(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate (PubChem CID 6375070) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate
PubChem CID6375070
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate
SMILESC=CC(C)(O)/C=C/C=C(\C)C(CC1OC1(C)C)OC(=O)/C(C)=C/C
InChIInChI=1S/C20H30O4/c1-8-14(3)18(21)23-16(13-17-19(5,6)24-17)15(4)11-10-12-20(7,22)9-2/h8-12,16-17,22H,2,13H2,1,3-7H3/b12-10+,14-8+,15-11+
InChIKeyVXKDXPKKPDBCSU-QNIZWZRFSA-N
XLogP3.87
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate
CID 162970070
[(1S,3E,5E,7S)-1-[(2R)-3,3-dimethyloxiran-2-yl]-7-hydroxy-3,7-dimethylnona-3,5,8-trienyl] (Z)-2-methylbut-2-enoate
CID 162970072
(2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate
CID 5367751
[(1R,2S,3S,4R,6R)-3-acetyloxy-4-[(3S,5S)-5,6-dihydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] 2-methylbut-2-enoate
CID 162859358
[(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate
CID 102185374
[(1S,2R,3R,4S,6S)-3-acetyloxy-4-[(3R,5R)-3,6-dihydroxy-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate
CID 162844652
1-[(2-methylpropan-2-yl)oxy]propan-2-yl (E)-2-methylbut-2-enoate
CID 91698187
methyl (2R,3S)-3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2,3-dimethylpent-4-enoate
CID 101169641
(2S)-1-[(2S)-3,3-dimethyloxiran-2-yl]propan-2-ol
CID 102348877
[(1R,2R,3R,4R,5R,6R)-6-[(3S,5S)-5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,3,5-trihydroxy-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate
CID 162979033
[(1S,2S,3S,5R,6S)-3-chloro-5-[5,6-dihydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-2,6-dihydroxy-2-methylcyclohexyl] (Z)-2-methylbut-2-enoate
CID 122403918
[6-acetyloxy-3-chloro-5-[5,6-dihydroxy-6-methyl-3-(2-methylbut-2-enoyloxy)hept-1-en-2-yl]-2-hydroxy-2-methylcyclohexyl] 2-methylbut-2-enoate
CID 162941833

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate (CID 6375070) is [(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate is C=CC(C)(O)/C=C/C=C(\C)C(CC1OC1(C)C)OC(=O)/C(C)=C/C.
What is the InChIKey of [(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate?
The InChIKey is VXKDXPKKPDBCSU-QNIZWZRFSA-N. The full InChI is InChI=1S/C20H30O4/c1-8-14(3)18(21)23-16(13-17-19(5,6)24-17)15(4)11-10-12-20(7,22)9-2/h8-12,16-17,22H,2,13H2,1,3-7H3/b12-10+,14-8+,15-11+.
What are the key properties of [(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate?
[(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate has a molecular weight of 334.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-1-(3,3-dimethyloxiran-2-yl)-7-hydroxy-3,7-dimethylnona-3,5,8-trien-2-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 6375070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).