ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate

C12H20O4 — CID 24822224

IUPACethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)CCC1OCCO1
InChIInChI=1S/C12H20O4/c1-3-14-11(13)6-4-10(2)5-7-12-15-8-9-16-12/h4,6,10,12H,3,5,7-9H2,1-2H3/b6-4+/t10-/m1/s1
InChIKeyWNFAOXKXWYQTEN-DFVUYQKZSA-N
MW228.29 g/mol
LogP1.89
Rot. Bonds6

About ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate

ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate (PubChem CID 24822224) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate
PubChem CID24822224
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)CCC1OCCO1
InChIInChI=1S/C12H20O4/c1-3-14-11(13)6-4-10(2)5-7-12-15-8-9-16-12/h4,6,10,12H,3,5,7-9H2,1-2H3/b6-4+/t10-/m1/s1
InChIKeyWNFAOXKXWYQTEN-DFVUYQKZSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048
(2E)-5-(1,3-Dioxolan-2-YL)-3-methyl-2-pentenyl acetate
CID 10262675
ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate
CID 11313440
ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
ethyl (E)-3-[(4S,5S)-4-methyl-2-oxo-5-propan-2-yl-1,3-dioxolan-4-yl]prop-2-enoate
CID 16088086
ethyl (E,4S,8R)-10-(1,3-dioxolan-2-yl)-4-ethyl-8-methyldec-2-enoate
CID 24822385
methyl (2Z,6Z)-9-(1,3-dioxolan-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 52920533
ethyl (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enoate
CID 60203757
methyl (2Z)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate
CID 101153860
methyl (2Z)-2-[2,5-bis(2-methylpropyl)-1,3-dioxolan-4-ylidene]acetate
CID 101153861
(2R)-2-[(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2H-furan-5-one
CID 134989172

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate (CID 24822224) is ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate is CCOC(=O)/C=C/[C@@H](C)CCC1OCCO1.
What is the InChIKey of ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate?
The InChIKey is WNFAOXKXWYQTEN-DFVUYQKZSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-14-11(13)6-4-10(2)5-7-12-15-8-9-16-12/h4,6,10,12H,3,5,7-9H2,1-2H3/b6-4+/t10-/m1/s1.
What are the key properties of ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate?
ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-6-(1,3-dioxolan-2-yl)-4-methylhex-2-enoate is sourced from PubChem (CID 24822224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).