ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C19H32O6 — CID 134836689

IUPACethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@@H]1CCCCC[C@H](C)OC(C)=O
InChIInChI=1S/C19H32O6/c1-6-22-18(21)13-12-17-16(24-19(4,5)25-17)11-9-7-8-10-14(2)23-15(3)20/h12-14,16-17H,6-11H2,1-5H3/b13-12+/t14-,16+,17-/m0/s1
InChIKeyILOUBHXEGQBVLW-IOLIEHITSA-N
MW356.46 g/mol
LogP3.53
Rot. Bonds10

About ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 134836689) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID134836689
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Nameethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@@H]1CCCCC[C@H](C)OC(C)=O
InChIInChI=1S/C19H32O6/c1-6-22-18(21)13-12-17-16(24-19(4,5)25-17)11-9-7-8-10-14(2)23-15(3)20/h12-14,16-17H,6-11H2,1-5H3/b13-12+/t14-,16+,17-/m0/s1
InChIKeyILOUBHXEGQBVLW-IOLIEHITSA-N
XLogP3.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Boronolide
CID 10474298
(2S)-2-pentadecyl-2,3-dihydropyran-6-one
CID 11681105
(2S)-2-[(Z)-pentadec-8-enyl]-2,3-dihydropyran-6-one
CID 177645228
(2S)-2-[(1R)-1-hydroxyhexadecyl]-2H-furan-5-one
CID 177654249
(R)-5-Tridecylfuran-2(5H)-one
CID 10423057
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
(3-acetoxy-6-undec-10-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388310
1,3-Dioctadecenoyl-2-hexadecylglycerol
CID 6443638
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
ethyl (E)-3-[(2R,3S)-2-(fluoromethyl)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 101896387
5-Hexadecyl-5-methoxyfuran-2-one
CID 14775739
(2R)-2-pentadecyl-2,3-dihydropyran-6-one
CID 11645232

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 134836689) is ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@@H]1CCCCC[C@H](C)OC(C)=O.
What is the InChIKey of ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is ILOUBHXEGQBVLW-IOLIEHITSA-N. The full InChI is InChI=1S/C19H32O6/c1-6-22-18(21)13-12-17-16(24-19(4,5)25-17)11-9-7-8-10-14(2)23-15(3)20/h12-14,16-17H,6-11H2,1-5H3/b13-12+/t14-,16+,17-/m0/s1.
What are the key properties of ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 356.46 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 134836689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).