[(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate

C17H32O3 — CID 89367538

IUPAC[(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate
SMILESC=CCC(C)(CC)OCC[C@@H](C)OC(=O)C(C)(C)CC
InChIInChI=1S/C17H32O3/c1-8-12-17(7,10-3)19-13-11-14(4)20-15(18)16(5,6)9-2/h8,14H,1,9-13H2,2-7H3/t14-,17?/m1/s1
InChIKeyGRSCZHYIMXZVTR-XPCCGILXSA-N
MW284.44 g/mol
LogP4.51
Rot. Bonds10

About [(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate

[(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate (PubChem CID 89367538) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is [(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate
PubChem CID89367538
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name[(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate
SMILESC=CCC(C)(CC)OCC[C@@H](C)OC(=O)C(C)(C)CC
InChIInChI=1S/C17H32O3/c1-8-12-17(7,10-3)19-13-11-14(4)20-15(18)16(5,6)9-2/h8,14H,1,9-13H2,2-7H3/t14-,17?/m1/s1
InChIKeyGRSCZHYIMXZVTR-XPCCGILXSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
2-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 59264341
1-[3-[1-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 59687798
(5,5,5-trifluoro-4-hydroxypentan-2-yl) 2,2-dimethylbutanoate
CID 59126267
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
CID 90733921
1-[1-[1-[1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl 2,2-dimethylbutanoate
CID 118699213
pent-4-en-2-yl 2,2,2-triaminoacetate
CID 173458415
4-[(2-methylpropan-2-yl)oxy]butan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
CID 89324918
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
3-(2,2-dimethylpent-4-ynoyloxy)butyl 2,2-dimethylpent-4-ynoate
CID 146484013
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;nonan-5-yl 2,2-dimethylbutanoate
CID 123270925
2-(4-methylhepta-1,6-dien-4-yloxymethylidene)propanedioic acid
CID 87806321

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate (CID 89367538) is [(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate is C=CCC(C)(CC)OCC[C@@H](C)OC(=O)C(C)(C)CC.
What is the InChIKey of [(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is GRSCZHYIMXZVTR-XPCCGILXSA-N. The full InChI is InChI=1S/C17H32O3/c1-8-12-17(7,10-3)19-13-11-14(4)20-15(18)16(5,6)9-2/h8,14H,1,9-13H2,2-7H3/t14-,17?/m1/s1.
What are the key properties of [(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate?
[(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 284.44 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(3-methylhex-5-en-3-yloxy)butan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 89367538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).