tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate

C18H32O5 — CID 11267446

IUPACtert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate
SMILESCOCO[C@H](CC(=O)CC(=O)OC(C)(C)C)[C@@H](C)CC=C(C)C
InChIInChI=1S/C18H32O5/c1-13(2)8-9-14(3)16(22-12-21-7)10-15(19)11-17(20)23-18(4,5)6/h8,14,16H,9-12H2,1-7H3/t14-,16+/m0/s1
InChIKeyKCSZSQVFSXJPME-GOEBONIOSA-N
MW328.45 g/mol
LogP3.66
Rot. Bonds10

About tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate

tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate (PubChem CID 11267446) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate.

Molecular Properties

Compound Nametert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate
PubChem CID11267446
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Nametert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate
SMILESCOCO[C@H](CC(=O)CC(=O)OC(C)(C)C)[C@@H](C)CC=C(C)C
InChIInChI=1S/C18H32O5/c1-13(2)8-9-14(3)16(22-12-21-7)10-15(19)11-17(20)23-18(4,5)6/h8,14,16H,9-12H2,1-7H3/t14-,16+/m0/s1
InChIKeyKCSZSQVFSXJPME-GOEBONIOSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

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tert-butyl (3Z,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 11718207
tert-butyl (1R,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 134831500
tert-butyl (3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013811
tert-butyl (1S,3Z,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
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tert-butyl (1S,3Z)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-oxocyclonon-3-ene-1-carboxylate
CID 135013814
(3R,7S,9R,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-5-ene-2,4,10-trione
CID 172014657
tert-butyl (3S,5R,6S)-3-hydroxy-5-(methoxymethoxy)-6,9-dimethyldec-8-enoate
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Propan-2-yl 5-hydroxy-7,11-dimethyl-3-oxododec-10-enoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate?
The IUPAC name of tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate (CID 11267446) is tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate.
What is the SMILES notation for tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate?
The canonical SMILES for tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate is COCO[C@H](CC(=O)CC(=O)OC(C)(C)C)[C@@H](C)CC=C(C)C.
What is the InChIKey of tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate?
The InChIKey is KCSZSQVFSXJPME-GOEBONIOSA-N. The full InChI is InChI=1S/C18H32O5/c1-13(2)8-9-14(3)16(22-12-21-7)10-15(19)11-17(20)23-18(4,5)6/h8,14,16H,9-12H2,1-7H3/t14-,16+/m0/s1.
What are the key properties of tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate?
tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate has a molecular weight of 328.45 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,6S)-5-(methoxymethoxy)-6,9-dimethyl-3-oxodec-8-enoate is sourced from PubChem (CID 11267446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).