ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate

C31H56O5Si — CID 10347126

IUPACethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate
SMILESC=C(C)C(CC/C(C)=C/CCC(C)(C#CCO[Si](C(C)C)(C(C)C)C(C)C)OCOC)CC(=O)OCC
InChIInChI=1S/C31H56O5Si/c1-13-34-30(32)22-29(24(2)3)18-17-28(10)16-14-19-31(11,35-23-33-12)20-15-21-36-37(25(4)5,26(6)7)27(8)9/h16,25-27,29H,2,13-14,17-19,21-23H2,1,3-12H3/b28-16+
InChIKeyQFOQDHRPVPCPJD-LQKURTRISA-N
MW536.87 g/mol
LogP8.21
Rot. Bonds18

About ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate

ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate (PubChem CID 10347126) has the molecular formula C31H56O5Si and a molecular weight of 536.87 g/mol. Its IUPAC name is ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate.

Molecular Properties

Compound Nameethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate
PubChem CID10347126
Molecular FormulaC31H56O5Si
Molecular Weight536.87 g/mol
Exact Mass536.39
IUPAC Nameethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate
SMILESC=C(C)C(CC/C(C)=C/CCC(C)(C#CCO[Si](C(C)C)(C(C)C)C(C)C)OCOC)CC(=O)OCC
InChIInChI=1S/C31H56O5Si/c1-13-34-30(32)22-29(24(2)3)18-17-28(10)16-14-19-31(11,35-23-33-12)20-15-21-36-37(25(4)5,26(6)7)27(8)9/h16,25-27,29H,2,13-14,17-19,21-23H2,1,3-12H3/b28-16+
InChIKeyQFOQDHRPVPCPJD-LQKURTRISA-N
XLogP8.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.87
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(2-methoxyethoxymethoxy)-3-prop-1-en-2-ylhexanoate
CID 11208462
ethyl 3,4-dimethylpent-4-enoate
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(E)-2,6,10-trimethyl-10-triethylsilyloxydodec-6-en-11-yn-3-one
CID 135074989
[(2E)-3,7-dimethylocta-2,6-dienyl] (3S)-3-methyl-4-tri(propan-2-yl)silyloxybutanoate
CID 101169637
ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate
CID 54045506
diethyl 3-(2-methoxyacetyl)pentanedioate
CID 141391818
ethyl 2,6-dimethyl-9-oxonon-5-enoate
CID 165357841
[(2E,6R,7S)-7-(methoxymethoxy)-3,7-dimethyl-6-triethylsilyloxyundeca-2,10-dienyl] acetate
CID 44556575
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl (Z)-5-methylhept-4-enoate
CID 11116490
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl (2Z,6E)-10,10-dimethoxy-3,7-dimethyldeca-2,6-dienoate
CID 14103326

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate?
The IUPAC name of ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate (CID 10347126) is ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate.
What is the SMILES notation for ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate?
The canonical SMILES for ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate is C=C(C)C(CC/C(C)=C/CCC(C)(C#CCO[Si](C(C)C)(C(C)C)C(C)C)OCOC)CC(=O)OCC.
What is the InChIKey of ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate?
The InChIKey is QFOQDHRPVPCPJD-LQKURTRISA-N. The full InChI is InChI=1S/C31H56O5Si/c1-13-34-30(32)22-29(24(2)3)18-17-28(10)16-14-19-31(11,35-23-33-12)20-15-21-36-37(25(4)5,26(6)7)27(8)9/h16,25-27,29H,2,13-14,17-19,21-23H2,1,3-12H3/b28-16+.
What are the key properties of ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate?
ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate has a molecular weight of 536.87 g/mol, XLogP of 8.21, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-10-(methoxymethoxy)-6,10-dimethyl-3-prop-1-en-2-yl-13-tri(propan-2-yl)silyloxytridec-6-en-11-ynoate is sourced from PubChem (CID 10347126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).