[(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate

C19H30O4 — CID 11359171

IUPAC[(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate
SMILESC=C/C(C)=C/C[C@H](OC(=O)/C=C/C(C)C)[C@]1(C)COC(C)(C)O1
InChIInChI=1S/C19H30O4/c1-8-15(4)10-11-16(22-17(20)12-9-14(2)3)19(7)13-21-18(5,6)23-19/h8-10,12,14,16H,1,11,13H2,2-7H3/b12-9+,15-10+/t16-,19-/m0/s1
InChIKeyTZZWAJDJKVPGIA-LFBYUSCISA-N
MW322.45 g/mol
LogP4.17
Rot. Bonds7

About [(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate

[(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate (PubChem CID 11359171) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is [(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate.

Molecular Properties

Compound Name[(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate
PubChem CID11359171
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name[(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate
SMILESC=C/C(C)=C/C[C@H](OC(=O)/C=C/C(C)C)[C@]1(C)COC(C)(C)O1
InChIInChI=1S/C19H30O4/c1-8-15(4)10-11-16(22-17(20)12-9-14(2)3)19(7)13-21-18(5,6)23-19/h8-10,12,14,16H,1,11,13H2,2-7H3/b12-9+,15-10+/t16-,19-/m0/s1
InChIKeyTZZWAJDJKVPGIA-LFBYUSCISA-N
XLogP4.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (E)-3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate
CID 101371603
ethyl (Z)-3-[(2R,3R,4R,5S)-3,4-diacetyloxy-2,4,5-trimethyloxolan-2-yl]-2-methylprop-2-enoate
CID 5471938
ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate
CID 11313440
6-O-[(E,2S,3R)-5-iodo-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)hex-4-en-2-yl] 1-O-methyl (E,4S)-4-methylhex-2-enedioate
CID 11386070
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-4-methylpent-2-enoate
CID 11615686
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
ethyl (E)-3-[(4S,5S)-4-methyl-2-oxo-5-propan-2-yl-1,3-dioxolan-4-yl]prop-2-enoate
CID 16088086
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-enyl] prop-2-enoate
CID 16120044
tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate
CID 42604325
(2R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
CID 49788317

Frequently Asked Questions

What is the IUPAC name of [(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate?
The IUPAC name of [(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate (CID 11359171) is [(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate.
What is the SMILES notation for [(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate?
The canonical SMILES for [(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate is C=C/C(C)=C/C[C@H](OC(=O)/C=C/C(C)C)[C@]1(C)COC(C)(C)O1.
What is the InChIKey of [(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate?
The InChIKey is TZZWAJDJKVPGIA-LFBYUSCISA-N. The full InChI is InChI=1S/C19H30O4/c1-8-15(4)10-11-16(22-17(20)12-9-14(2)3)19(7)13-21-18(5,6)23-19/h8-10,12,14,16H,1,11,13H2,2-7H3/b12-9+,15-10+/t16-,19-/m0/s1.
What are the key properties of [(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate?
[(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate has a molecular weight of 322.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E)-4-methyl-1-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]hexa-3,5-dienyl] (E)-4-methylpent-2-enoate is sourced from PubChem (CID 11359171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).