tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate

C20H34O5 — CID 59076133

IUPACtert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate
SMILESC#CC[C@H](C)[C@@H](CC(=O)C(C)(C)[C@H](CC(=O)OC(C)(C)C)OC)OC
InChIInChI=1S/C20H34O5/c1-10-11-14(2)15(23-8)12-16(21)20(6,7)17(24-9)13-18(22)25-19(3,4)5/h1,14-15,17H,11-13H2,2-9H3/t14-,15+,17-/m0/s1
InChIKeyPZWUKBNZMUULPW-UXLLHSPISA-N
MW354.49 g/mol
LogP3.39
Rot. Bonds10

About tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate

tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate (PubChem CID 59076133) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate.

Molecular Properties

Compound Nametert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate
PubChem CID59076133
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Nametert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate
SMILESC#CC[C@H](C)[C@@H](CC(=O)C(C)(C)[C@H](CC(=O)OC(C)(C)C)OC)OC
InChIInChI=1S/C20H34O5/c1-10-11-14(2)15(23-8)12-16(21)20(6,7)17(24-9)13-18(22)25-19(3,4)5/h1,14-15,17H,11-13H2,2-9H3/t14-,15+,17-/m0/s1
InChIKeyPZWUKBNZMUULPW-UXLLHSPISA-N
XLogP3.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,7R,8S)-3-methoxy-4,4,8-trimethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
CID 59922941
tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate
CID 126961489
tert-butyl (3R)-3-methoxy-4-(methylamino)pentanoate
CID 59021635
(2R)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58289532
tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate
CID 89318052
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
CID 14730240
tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
CID 89318075
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 4-amino-3-methoxybutanoate
CID 102921115
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
5-O-tert-butyl 1-O-(2,4-dimethylpentan-3-yl) (3S)-2,2-dimethyl-3-propan-2-ylpentanedioate
CID 102149121
tert-butyl (3R)-3-methylpentanoate
CID 158245009

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate?
The IUPAC name of tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate (CID 59076133) is tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate.
What is the SMILES notation for tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate?
The canonical SMILES for tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate is C#CC[C@H](C)[C@@H](CC(=O)C(C)(C)[C@H](CC(=O)OC(C)(C)C)OC)OC.
What is the InChIKey of tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate?
The InChIKey is PZWUKBNZMUULPW-UXLLHSPISA-N. The full InChI is InChI=1S/C20H34O5/c1-10-11-14(2)15(23-8)12-16(21)20(6,7)17(24-9)13-18(22)25-19(3,4)5/h1,14-15,17H,11-13H2,2-9H3/t14-,15+,17-/m0/s1.
What are the key properties of tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate?
tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate has a molecular weight of 354.49 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,7R,8S)-3,7-dimethoxy-4,4,8-trimethyl-5-oxoundec-10-ynoate is sourced from PubChem (CID 59076133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).