(3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate

C19H36O3 — CID 166851722

IUPAC(3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESC=CCC(O)(CC)CCOC(=O)C(C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H36O3/c1-10-12-19(21,11-2)13-14-22-15(20)18(9,16(3,4)5)17(6,7)8/h10,21H,1,11-14H2,2-9H3
InChIKeyRIFVRHLIGJLAEO-UHFFFAOYSA-N
MW312.49 g/mol
LogP4.74
Rot. Bonds7

About (3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate

(3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate (PubChem CID 166851722) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is (3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name(3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate
PubChem CID166851722
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name(3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate
SMILESC=CCC(O)(CC)CCOC(=O)C(C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H36O3/c1-10-12-19(21,11-2)13-14-22-15(20)18(9,16(3,4)5)17(6,7)8/h10,21H,1,11-14H2,2-9H3
InChIKeyRIFVRHLIGJLAEO-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate with MolForge

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Related Compounds

(3-ethyl-3-hydroxyhex-5-enyl) 2,3,3-trimethyl-2-propan-2-ylbutanoate
CID 134285877
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
dipentyl 2-methyl-2-prop-2-enylpropanedioate
CID 171777546
2-(dimethylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89069139
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
but-3-enyl 2-hydroxy-2-methylpropanoate
CID 18413295
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate
CID 123574852
2-but-3-enylperoxyethyl 2,2-dimethylbutanoate
CID 58716051
(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
2-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949
dipentyl 2-butyl-2-prop-2-enylpropanedioate
CID 141391860

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate?
The IUPAC name of (3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate (CID 166851722) is (3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for (3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate?
The canonical SMILES for (3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate is C=CCC(O)(CC)CCOC(=O)C(C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of (3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate?
The InChIKey is RIFVRHLIGJLAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-10-12-19(21,11-2)13-14-22-15(20)18(9,16(3,4)5)17(6,7)8/h10,21H,1,11-14H2,2-9H3.
What are the key properties of (3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate?
(3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate has a molecular weight of 312.49 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-3-hydroxyhex-5-enyl) 2-tert-butyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 166851722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).