[(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C21H36O6 — CID 132849660

IUPAC[(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=CCCCCCC[C@@H](OCOC)C(C)OC(=O)[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C21H36O6/c1-7-9-10-11-12-13-14-18(24-15-23-6)16(3)25-20(22)19-17(8-2)26-21(4,5)27-19/h7-8,16-19H,1-2,9-15H2,3-6H3/t16?,17-,18-,19-/m1/s1
InChIKeyBRFBCFGZHGTNCC-VDFACSDUSA-N
MW384.51 g/mol
LogP4.14
Rot. Bonds14

About [(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate

[(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 132849660) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is [(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name[(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID132849660
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name[(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=CCCCCCC[C@@H](OCOC)C(C)OC(=O)[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C21H36O6/c1-7-9-10-11-12-13-14-18(24-15-23-6)16(3)25-20(22)19-17(8-2)26-21(4,5)27-19/h7-8,16-19H,1-2,9-15H2,3-6H3/t16?,17-,18-,19-/m1/s1
InChIKeyBRFBCFGZHGTNCC-VDFACSDUSA-N
XLogP4.14
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.14
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'}

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Related Compounds

1-[(5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 126711987
(2S,3R,5S)-7-[(4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)-2,5-dimethylheptan-1-ol
CID 71661809
[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate
CID 10807027
methyl (2R)-2-methylnon-8-enoate
CID 58289580
nonacosa-1,28-dien-15-yl acetate
CID 101064980
methyl 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715
2-(methoxymethyl)non-8-enoic acid
CID 90389869
[4-(4-octoxybenzoyl)oxyphenyl] (5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 57037355
[4-(4-octoxybenzoyl)oxyphenyl] 5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19013850
(2R)-2-methylnon-8-enoic acid
CID 129385535
(2R)-2-hept-6-enoxypropanoic acid
CID 107005963

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of [(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 132849660) is [(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for [(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for [(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C=CCCCCCC[C@@H](OCOC)C(C)OC(=O)[C@@H]1OC(C)(C)O[C@@H]1C=C.
What is the InChIKey of [(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is BRFBCFGZHGTNCC-VDFACSDUSA-N. The full InChI is InChI=1S/C21H36O6/c1-7-9-10-11-12-13-14-18(24-15-23-6)16(3)25-20(22)19-17(8-2)26-21(4,5)27-19/h7-8,16-19H,1-2,9-15H2,3-6H3/t16?,17-,18-,19-/m1/s1.
What are the key properties of [(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
[(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 384.51 g/mol, XLogP of 4.14, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(methoxymethoxy)undec-10-en-2-yl] (4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 132849660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).