4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride

C17H33ClO4 — CID 175988955

IUPAC4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride
SMILESCCCCCCCC(C(=O)OC)C(C)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C17H32O4.ClH/c1-7-8-9-10-11-12-14(16(19)20-6)13(2)15(18)21-17(3,4)5;/h13-14H,7-12H2,1-6H3;1H
InChIKeyACCFKUDTCCDWPL-UHFFFAOYSA-N
MW336.90 g/mol
LogP4.54
Rot. Bonds9

About 4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride

4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride (PubChem CID 175988955) has the molecular formula C17H33ClO4 and a molecular weight of 336.90 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride
PubChem CID175988955
Molecular FormulaC17H33ClO4
Molecular Weight336.90 g/mol
Exact Mass336.21
IUPAC Name4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride
SMILESCCCCCCCC(C(=O)OC)C(C)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C17H32O4.ClH/c1-7-8-9-10-11-12-14(16(19)20-6)13(2)15(18)21-17(3,4)5;/h13-14H,7-12H2,1-6H3;1H
InChIKeyACCFKUDTCCDWPL-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.90
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-methyl 3-ethyl-2-hexylbutanedioate
CID 175587148
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-propan-2-yltetradecanoate
CID 118450856
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
tert-butyl 2-butyloctanoate
CID 141041345
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl 2-propyldecanoate
CID 141018568
methyl 2-undecyltridecanoate
CID 176610383
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
tert-butyl (2R)-2-bromoundecanoate
CID 139709166
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride (CID 175988955) is 4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride is CCCCCCCC(C(=O)OC)C(C)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride?
The InChIKey is ACCFKUDTCCDWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4.ClH/c1-7-8-9-10-11-12-14(16(19)20-6)13(2)15(18)21-17(3,4)5;/h13-14H,7-12H2,1-6H3;1H.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride?
4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride has a molecular weight of 336.90 g/mol, XLogP of 4.54, 9 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-methyl 2-heptyl-3-methylbutanedioate;hydrochloride is sourced from PubChem (CID 175988955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).