tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate

C21H38O3 — CID 58795458

IUPACtert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate
SMILESC=CC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H38O3/c1-11-12-14(2)16(4)17(5)19(23)21(9,10)15(3)13-18(22)24-20(6,7)8/h11,14-17H,1,12-13H2,2-10H3/t14-,15-,16-,17+/m0/s1
InChIKeyDYLPXSZJMYYLIP-LUKYLMHMSA-N
MW338.53 g/mol
LogP5.43
Rot. Bonds9

About tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate

tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate (PubChem CID 58795458) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate.

Molecular Properties

Compound Nametert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate
PubChem CID58795458
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Nametert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate
SMILESC=CC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C21H38O3/c1-11-12-14(2)16(4)17(5)19(23)21(9,10)15(3)13-18(22)24-20(6,7)8/h11,14-17H,1,12-13H2,2-10H3/t14-,15-,16-,17+/m0/s1
InChIKeyDYLPXSZJMYYLIP-LUKYLMHMSA-N
XLogP5.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate with MolForge

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Related Compounds

ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 13293344
ethyl (1S,2S,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 23258109
cis-ethyl (1R,2S)-2-ethenyl-2-methyl-4-oxocyclohexane-1-carboxylate
CID 72723100
tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
CID 101382424
methyl (3S)-3-[(1R)-4,4-dimethyl-2-oxo-1-prop-2-enylcyclopentyl]butanoate
CID 134860923
Ethyl 2-methyl-5-oxodec-9-enoate
CID 134861069
ditert-butyl (1S,2S,3E)-10-oxocycloundec-3-ene-1,2-dicarboxylate
CID 134922551
ethyl (1S,2S,6S)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 134981214
ethyl 3-[(1R)-2-oxo-1-prop-2-enylcyclohexyl]propanoate
CID 135056172
CID 178270071
CID 178270071
3-Cyclohexene-1-propanoic acid, beta,4-dimethyl-1-(2-methyl-1-oxopropyl)-, ethyl ester
CID 596695
7-Allyloxacyclohexadecane-2,6-dione
CID 24974078

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate?
The IUPAC name of tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate (CID 58795458) is tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate.
What is the SMILES notation for tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate?
The canonical SMILES for tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate is C=CC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate?
The InChIKey is DYLPXSZJMYYLIP-LUKYLMHMSA-N. The full InChI is InChI=1S/C21H38O3/c1-11-12-14(2)16(4)17(5)19(23)21(9,10)15(3)13-18(22)24-20(6,7)8/h11,14-17H,1,12-13H2,2-10H3/t14-,15-,16-,17+/m0/s1.
What are the key properties of tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate?
tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate has a molecular weight of 338.53 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,7S,8S)-3,4,4,6,7,8-hexamethyl-5-oxoundec-10-enoate is sourced from PubChem (CID 58795458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).