4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate

C20H36O4 — CID 147810304

IUPAC4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate
SMILESC=CCCC(C)C[C@@H](CC)C(CC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H36O4/c1-8-11-12-15(4)13-16(9-2)17(19(22)23-10-3)14-18(21)24-20(5,6)7/h8,15-17H,1,9-14H2,2-7H3/t15?,16-,17?/m1/s1
InChIKeyHNGDEOBAEMPTHS-AQFXKWCLSA-N
MW340.50 g/mol
LogP4.92
Rot. Bonds11

About 4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate

4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate (PubChem CID 147810304) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate
PubChem CID147810304
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate
SMILESC=CCCC(C)C[C@@H](CC)C(CC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H36O4/c1-8-11-12-15(4)13-16(9-2)17(19(22)23-10-3)14-18(21)24-20(5,6)7/h8,15-17H,1,9-14H2,2-7H3/t15?,16-,17?/m1/s1
InChIKeyHNGDEOBAEMPTHS-AQFXKWCLSA-N
XLogP4.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate with MolForge

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Related Compounds

ethyl (3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 144620217
ethyl 2-(1-hydroxyethyl)hex-5-enoate
CID 76532032
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
ethyl (5R)-2,5-dimethylnon-8-enoate
CID 89376277
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid
CID 21031299
tert-butyl (3S,5R)-3-amino-5-methylnonanoate
CID 86594296
tert-butyl (3R)-3-methylpentanoate
CID 158245009
(3R)-3-ethyl-2-(ethylamino)-5-methylnon-8-enoic acid;hydrochloride
CID 122613877
ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 123149564
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
diethyl 2-octan-3-ylbutanedioate
CID 174947656
tert-butyl 3,5-dimethyldodecanoate
CID 118536069

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate (CID 147810304) is 4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate is C=CCCC(C)C[C@@H](CC)C(CC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate?
The InChIKey is HNGDEOBAEMPTHS-AQFXKWCLSA-N. The full InChI is InChI=1S/C20H36O4/c1-8-11-12-15(4)13-16(9-2)17(19(22)23-10-3)14-18(21)24-20(5,6)7/h8,15-17H,1,9-14H2,2-7H3/t15?,16-,17?/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate?
4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate has a molecular weight of 340.50 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl 2-[(3R)-5-methylnon-8-en-3-yl]butanedioate is sourced from PubChem (CID 147810304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).