[(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate

C20H30O8 — CID 11079842

IUPAC[(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC)OC(C)=O
InChIInChI=1S/C20H30O8/c1-7-10-12-17(25-13(4)21)20(27-15(6)23)19(26-14(5)22)16(11-8-2)28-18(24)9-3/h8-9,16-17,19-20H,2-3,7,10-12H2,1,4-6H3/t16-,17+,19-,20-/m1/s1
InChIKeyYJVUKDRZIFQDOA-PIKOESSRSA-N
MW398.45 g/mol
LogP2.65
Rot. Bonds13

About [(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate

[(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate (PubChem CID 11079842) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is [(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate
PubChem CID11079842
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name[(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate
SMILESC=CC[C@@H](OC(=O)C=C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC)OC(C)=O
InChIInChI=1S/C20H30O8/c1-7-10-12-17(25-13(4)21)20(27-15(6)23)19(26-14(5)22)16(11-8-2)28-18(24)9-3/h8-9,16-17,19-20H,2-3,7,10-12H2,1,4-6H3/t16-,17+,19-,20-/m1/s1
InChIKeyYJVUKDRZIFQDOA-PIKOESSRSA-N
XLogP2.65
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate with MolForge

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Related Compounds

Boronolide
CID 10474298
[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate
CID 10387847
Fumaric acid, pent-4-en-2-yl tetradecyl ester
CID 91694883
Fumaric acid, pent-4-en-2-yl tridecyl ester
CID 91694892
Fumaric acid, decyl pent-4-en-2-yl ester
CID 91695308
Fumaric acid, pent-4-en-2-yl undecyl ester
CID 91695312
Fumaric acid, dodecyl pent-4-en-2-yl ester
CID 91695325
Fumaric acid, octyl pent-4-en-2-yl ester
CID 91734280
Fumaric acid, nonyl pent-4-en-2-yl ester
CID 91735982
(3,4,5-Triacetyloxy-6-ethenyloxan-2-yl)methyl acetate
CID 14212696
Non-1-en-4-yl prop-2-enoate
CID 23499765
[1,2-Diacetyloxy-1-(6-oxo-2,3-dihydropyran-2-yl)heptan-3-yl] acetate
CID 13915589

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate?
The IUPAC name of [(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate (CID 11079842) is [(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate.
What is the SMILES notation for [(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate?
The canonical SMILES for [(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate is C=CC[C@@H](OC(=O)C=C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](CCCC)OC(C)=O.
What is the InChIKey of [(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate?
The InChIKey is YJVUKDRZIFQDOA-PIKOESSRSA-N. The full InChI is InChI=1S/C20H30O8/c1-7-10-12-17(25-13(4)21)20(27-15(6)23)19(26-14(5)22)16(11-8-2)28-18(24)9-3/h8-9,16-17,19-20H,2-3,7,10-12H2,1,4-6H3/t16-,17+,19-,20-/m1/s1.
What are the key properties of [(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate?
[(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate has a molecular weight of 398.45 g/mol, XLogP of 2.65, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6R,7S)-5,6,7-triacetyloxyundec-1-en-4-yl] prop-2-enoate is sourced from PubChem (CID 11079842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).