methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate

C14H20O4 — CID 11791667

IUPACmethyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate
SMILESCOC(=O)/C=C/C=C/C=C/C[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H20O4/c1-14(2)17-11-12(18-14)9-7-5-4-6-8-10-13(15)16-3/h4-8,10,12H,9,11H2,1-3H3/b6-4+,7-5+,10-8+/t12-/m0/s1
InChIKeyGPRSZCMELSXIRC-CCYKNWHGSA-N
MW252.31 g/mol
LogP2.37
Rot. Bonds5

About methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate

methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate (PubChem CID 11791667) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate
PubChem CID11791667
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate
SMILESCOC(=O)/C=C/C=C/C=C/C[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H20O4/c1-14(2)17-11-12(18-14)9-7-5-4-6-8-10-13(15)16-3/h4-8,10,12H,9,11H2,1-3H3/b6-4+,7-5+,10-8+/t12-/m0/s1
InChIKeyGPRSZCMELSXIRC-CCYKNWHGSA-N
XLogP2.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.37
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'}

Analyze methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate with MolForge

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Launch Full Analysis

Related Compounds

3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 23563702
(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651
(5Z)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]furan-2-one
CID 11030721
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107
1,1-Dimethylethyl (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-propenoate
CID 14433549

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate (CID 11791667) is methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate is COC(=O)/C=C/C=C/C=C/C[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate?
The InChIKey is GPRSZCMELSXIRC-CCYKNWHGSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2)17-11-12(18-14)9-7-5-4-6-8-10-13(15)16-3/h4-8,10,12H,9,11H2,1-3H3/b6-4+,7-5+,10-8+/t12-/m0/s1.
What are the key properties of methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate?
methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate has a molecular weight of 252.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]octa-2,4,6-trienoate is sourced from PubChem (CID 11791667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).