(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate

C13H24O4 — CID 67431411

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate
SMILESCC1CCC(C(C)C)C(OC(=O)[C@@H](O)CO)C1
InChIInChI=1S/C13H24O4/c1-8(2)10-5-4-9(3)6-12(10)17-13(16)11(15)7-14/h8-12,14-15H,4-7H2,1-3H3/t9?,10?,11-,12?/m0/s1
InChIKeyOGGGSPWIOLZZJU-FYJQFVIDSA-N
MW244.33 g/mol
LogP1.34
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate

(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate (PubChem CID 67431411) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate
PubChem CID67431411
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate
SMILESCC1CCC(C(C)C)C(OC(=O)[C@@H](O)CO)C1
InChIInChI=1S/C13H24O4/c1-8(2)10-5-4-9(3)6-12(10)17-13(16)11(15)7-14/h8-12,14-15H,4-7H2,1-3H3/t9?,10?,11-,12?/m0/s1
InChIKeyOGGGSPWIOLZZJU-FYJQFVIDSA-N
XLogP1.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate (CID 67431411) is (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate is CC1CCC(C(C)C)C(OC(=O)[C@@H](O)CO)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate?
The InChIKey is OGGGSPWIOLZZJU-FYJQFVIDSA-N. The full InChI is InChI=1S/C13H24O4/c1-8(2)10-5-4-9(3)6-12(10)17-13(16)11(15)7-14/h8-12,14-15H,4-7H2,1-3H3/t9?,10?,11-,12?/m0/s1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate?
(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate has a molecular weight of 244.33 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2,3-dihydroxypropanoate is sourced from PubChem (CID 67431411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).