2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid

C28H50O9 — CID 138504457

IUPAC2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)CCC(=O)O)C1.CC1CCC(C(C)C)C(OC(=O)OCC(O)CO)C1
InChIInChI=1S/C14H26O5.C14H24O4/c1-9(2)12-5-4-10(3)6-13(12)19-14(17)18-8-11(16)7-15;1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-13,15-16H,4-8H2,1-3H3;9-12H,4-8H2,1-3H3,(H,15,16)
InChIKeyHJYFUHQLOICVND-UHFFFAOYSA-N
MW530.70 g/mol
LogP4.81
Rot. Bonds10

About 2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid

2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid (PubChem CID 138504457) has the molecular formula C28H50O9 and a molecular weight of 530.70 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
PubChem CID138504457
Molecular FormulaC28H50O9
Molecular Weight530.70 g/mol
Exact Mass530.35
IUPAC Name2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)CCC(=O)O)C1.CC1CCC(C(C)C)C(OC(=O)OCC(O)CO)C1
InChIInChI=1S/C14H26O5.C14H24O4/c1-9(2)12-5-4-10(3)6-13(12)19-14(17)18-8-11(16)7-15;1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-13,15-16H,4-8H2,1-3H3;9-12H,4-8H2,1-3H3,(H,15,16)
InChIKeyHJYFUHQLOICVND-UHFFFAOYSA-N
XLogP4.81
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The IUPAC name of 2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid (CID 138504457) is 2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The canonical SMILES for 2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid is CC1CCC(C(C)C)C(OC(=O)CCC(=O)O)C1.CC1CCC(C(C)C)C(OC(=O)OCC(O)CO)C1.
What is the InChIKey of 2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The InChIKey is HJYFUHQLOICVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5.C14H24O4/c1-9(2)12-5-4-10(3)6-13(12)19-14(17)18-8-11(16)7-15;1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-13,15-16H,4-8H2,1-3H3;9-12H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid has a molecular weight of 530.70 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 138504457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).