benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate

C18H26O4 — CID 134971426

IUPACbenzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate
SMILESCC(CC(=O)OCc1ccccc1)CC1(C)O[C@H](C)[C@@H](C)O1
InChIInChI=1S/C18H26O4/c1-13(11-18(4)21-14(2)15(3)22-18)10-17(19)20-12-16-8-6-5-7-9-16/h5-9,13-15H,10-12H2,1-4H3/t13?,14-,15-/m1/s1
InChIKeyZAOVIHYBYLQPGT-JVIGXAJISA-N
MW306.40 g/mol
LogP3.69
Rot. Bonds6

About benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate

benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate (PubChem CID 134971426) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate.

Molecular Properties

Compound Namebenzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate
PubChem CID134971426
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namebenzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate
SMILESCC(CC(=O)OCc1ccccc1)CC1(C)O[C@H](C)[C@@H](C)O1
InChIInChI=1S/C18H26O4/c1-13(11-18(4)21-14(2)15(3)22-18)10-17(19)20-12-16-8-6-5-7-9-16/h5-9,13-15H,10-12H2,1-4H3/t13?,14-,15-/m1/s1
InChIKeyZAOVIHYBYLQPGT-JVIGXAJISA-N
XLogP3.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R)-6-hydroxy-3-methylhexanoate
CID 58080848
benzyl 3-hydroxybutanoate
CID 562226
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CID 123356915
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
dibenzyl 3-hydroxypentanedioate
CID 23067924
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
CID 159024210
benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate
CID 151733339

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate?
The IUPAC name of benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate (CID 134971426) is benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate.
What is the SMILES notation for benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate?
The canonical SMILES for benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate is CC(CC(=O)OCc1ccccc1)CC1(C)O[C@H](C)[C@@H](C)O1.
What is the InChIKey of benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate?
The InChIKey is ZAOVIHYBYLQPGT-JVIGXAJISA-N. The full InChI is InChI=1S/C18H26O4/c1-13(11-18(4)21-14(2)15(3)22-18)10-17(19)20-12-16-8-6-5-7-9-16/h5-9,13-15H,10-12H2,1-4H3/t13?,14-,15-/m1/s1.
What are the key properties of benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate?
benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate has a molecular weight of 306.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate is sourced from PubChem (CID 134971426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).