1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate

C15H26O5 — CID 86597609

IUPAC1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate
SMILESCOC(=O)CC(O)(C=CCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O5/c1-11(2)8-7-9-15(18,10-12(16)19-6)13(17)20-14(3,4)5/h7,9,11,18H,8,10H2,1-6H3
InChIKeyNCNQHFGLQQZISY-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.22
Rot. Bonds6

About 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate

1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate (PubChem CID 86597609) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate
PubChem CID86597609
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate
SMILESCOC(=O)CC(O)(C=CCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O5/c1-11(2)8-7-9-15(18,10-12(16)19-6)13(17)20-14(3,4)5/h7,9,11,18H,8,10H2,1-6H3
InChIKeyNCNQHFGLQQZISY-UHFFFAOYSA-N
XLogP2.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid
CID 141014193
1-O-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate
CID 150690953
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
2-O-tert-butyl 1-O,3-O-dimethyl 2-isocyanopropane-1,2,3-tricarboxylate
CID 123309732
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
CID 142841026
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
1-O-tert-butyl 4-O-methyl 2-amino-2-(4-hydroxyphenyl)butanedioate
CID 67174815
tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
CID 11746358
1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate
CID 23557315

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate (CID 86597609) is 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate is COC(=O)CC(O)(C=CCC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate?
The InChIKey is NCNQHFGLQQZISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-11(2)8-7-9-15(18,10-12(16)19-6)13(17)20-14(3,4)5/h7,9,11,18H,8,10H2,1-6H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate?
1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate has a molecular weight of 286.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-1-enyl)butanedioate is sourced from PubChem (CID 86597609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).