[(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate

C20H36O6 — CID 134853334

IUPAC[(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C)CCCCC[C@@H](CC[C@@H](C=C)OCOC)OCOC
InChIInChI=1S/C20H36O6/c1-6-18(24-15-22-4)13-14-19(25-16-23-5)12-10-8-9-11-17(3)26-20(21)7-2/h6-7,17-19H,1-2,8-16H2,3-5H3/t17-,18+,19-/m0/s1
InChIKeyLEBSDGKHZSYKGW-OTWHNJEPSA-N
MW372.50 g/mol
LogP4.00
Rot. Bonds18

About [(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate

[(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate (PubChem CID 134853334) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is [(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate
PubChem CID134853334
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name[(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C)CCCCC[C@@H](CC[C@@H](C=C)OCOC)OCOC
InChIInChI=1S/C20H36O6/c1-6-18(24-15-22-4)13-14-19(25-16-23-5)12-10-8-9-11-17(3)26-20(21)7-2/h6-7,17-19H,1-2,8-16H2,3-5H3/t17-,18+,19-/m0/s1
InChIKeyLEBSDGKHZSYKGW-OTWHNJEPSA-N
XLogP4.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate with MolForge

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Related Compounds

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
ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate
CID 10714243
(2R,5S,7S,8Z)-7-methoxy-5-(methoxymethoxy)-2-methyl-2,3,4,5,6,7-hexahydrooxecin-10-one
CID 25172122
ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate
CID 56650371
(3E,5S,8S,14S)-5,8-bis(methoxymethoxy)-14-methyl-1-oxacyclotetradec-3-en-2-one
CID 134853593
[(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate
CID 155935154
1-(1-Dodecoxyethoxy)ethyl prop-2-enoate
CID 20341093
7-Ethoxycarbonyloxynon-8-enyl acetate
CID 20765114

Frequently Asked Questions

What is the IUPAC name of [(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate?
The IUPAC name of [(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate (CID 134853334) is [(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate.
What is the SMILES notation for [(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate?
The canonical SMILES for [(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate is C=CC(=O)O[C@@H](C)CCCCC[C@@H](CC[C@@H](C=C)OCOC)OCOC.
What is the InChIKey of [(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate?
The InChIKey is LEBSDGKHZSYKGW-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H36O6/c1-6-18(24-15-22-4)13-14-19(25-16-23-5)12-10-8-9-11-17(3)26-20(21)7-2/h6-7,17-19H,1-2,8-16H2,3-5H3/t17-,18+,19-/m0/s1.
What are the key properties of [(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate?
[(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate has a molecular weight of 372.50 g/mol, XLogP of 4.00, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-yl] prop-2-enoate is sourced from PubChem (CID 134853334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).