1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate

C19H26O5 — CID 129196193

IUPAC1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate
SMILESCC(O)C(C)OC(=O)C1CCCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C19H26O5/c1-13(20)14(2)24-19(22)17-11-7-6-10-16(17)18(21)23-12-15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17,20H,6-7,10-12H2,1-2H3
InChIKeyRCHFGLKZUUIXHW-UHFFFAOYSA-N
MW334.41 g/mol
LogP2.85
Rot. Bonds6

About 1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate

1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate (PubChem CID 129196193) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate
PubChem CID129196193
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate
SMILESCC(O)C(C)OC(=O)C1CCCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C19H26O5/c1-13(20)14(2)24-19(22)17-11-7-6-10-16(17)18(21)23-12-15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17,20H,6-7,10-12H2,1-2H3
InChIKeyRCHFGLKZUUIXHW-UHFFFAOYSA-N
XLogP2.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate
CID 129196194
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
trans-benzyl (1S,2S)-2-(2,5-dioxopyrrol-1-yl)cyclopentane-1-carboxylate
CID 66881534
benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate
CID 134419696
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(2-methyl-1-phenylmethoxypropyl) cyclohexane-1,2-dicarboxylate
CID 118100484
cis-benzyl (1S,2R)-2-(benzylamino)cyclopentane-1-carboxylate
CID 101135573
benzyl 6-propan-2-yloxane-2-carboxylate
CID 134164699
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate (CID 129196193) is 1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate is CC(O)C(C)OC(=O)C1CCCCC1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate?
The InChIKey is RCHFGLKZUUIXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-13(20)14(2)24-19(22)17-11-7-6-10-16(17)18(21)23-12-15-8-4-3-5-9-15/h3-5,8-9,13-14,16-17,20H,6-7,10-12H2,1-2H3.
What are the key properties of 1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate?
1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate has a molecular weight of 334.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-(3-hydroxybutan-2-yl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 129196193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).