1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate

C15H26O5 — CID 175248838

IUPAC1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate
SMILESCC(C)(C)OC(=O)C(CO)CC(=O)OC1CCCCC1
InChIInChI=1S/C15H26O5/c1-15(2,3)20-14(18)11(10-16)9-13(17)19-12-7-5-4-6-8-12/h11-12,16H,4-10H2,1-3H3
InChIKeyDPBOYALDQUWGAW-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.20
Rot. Bonds5

About 1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate

1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate (PubChem CID 175248838) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate
PubChem CID175248838
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate
SMILESCC(C)(C)OC(=O)C(CO)CC(=O)OC1CCCCC1
InChIInChI=1S/C15H26O5/c1-15(2,3)20-14(18)11(10-16)9-13(17)19-12-7-5-4-6-8-12/h11-12,16H,4-10H2,1-3H3
InChIKeyDPBOYALDQUWGAW-UHFFFAOYSA-N
XLogP2.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-tert-butyl 1-O-cyclohexyl 2-aminopropanedioate
CID 174598991
cyclopentyl 4-hydroxy-3-(hydroxymethyl)butanoate
CID 156726795
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
dicyclohexyl 2-aminobutanedioate chloride
CID 53312802
cyclohexyl 3-chlorobutanoate
CID 19736706
4-O-cyclohexyl 1-O-(diethylamino) 2-ethylbutanedioate
CID 174671057
cyclohexyl (3S)-3,4-diamino-4-oxobutanoate
CID 101247028
cyclohexyl 3-cyclohexylbutanoate
CID 129263985
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
tert-butyl (4-cyclohexyloxycarbonyloxycyclohexyl) carbonate
CID 23066168
cyclopentyl 4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]butanoate
CID 167430541
(5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid
CID 10525791

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate (CID 175248838) is 1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate is CC(C)(C)OC(=O)C(CO)CC(=O)OC1CCCCC1.
What is the InChIKey of 1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate?
The InChIKey is DPBOYALDQUWGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-15(2,3)20-14(18)11(10-16)9-13(17)19-12-7-5-4-6-8-12/h11-12,16H,4-10H2,1-3H3.
What are the key properties of 1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate?
1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate has a molecular weight of 286.37 g/mol, XLogP of 2.20, 5 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-cyclohexyl 2-(hydroxymethyl)butanedioate is sourced from PubChem (CID 175248838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).