2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid

C13H22O4 — CID 134892564

IUPAC2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid
SMILESCC(C)=CCC1(CC(=O)O)[C@H](O)CCC[C@@H]1O
InChIInChI=1S/C13H22O4/c1-9(2)6-7-13(8-12(16)17)10(14)4-3-5-11(13)15/h6,10-11,14-15H,3-5,7-8H2,1-2H3,(H,16,17)/t10-,11+,13?
InChIKeyNDDKQCPUDUNOEZ-QYJAPNMZSA-N
MW242.31 g/mol
LogP1.71
Rot. Bonds4

About 2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid

2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid (PubChem CID 134892564) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid
PubChem CID134892564
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid
SMILESCC(C)=CCC1(CC(=O)O)[C@H](O)CCC[C@@H]1O
InChIInChI=1S/C13H22O4/c1-9(2)6-7-13(8-12(16)17)10(14)4-3-5-11(13)15/h6,10-11,14-15H,3-5,7-8H2,1-2H3,(H,16,17)/t10-,11+,13?
InChIKeyNDDKQCPUDUNOEZ-QYJAPNMZSA-N
XLogP1.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid (CID 134892564) is 2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid is CC(C)=CCC1(CC(=O)O)[C@H](O)CCC[C@@H]1O.
What is the InChIKey of 2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid?
The InChIKey is NDDKQCPUDUNOEZ-QYJAPNMZSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)6-7-13(8-12(16)17)10(14)4-3-5-11(13)15/h6,10-11,14-15H,3-5,7-8H2,1-2H3,(H,16,17)/t10-,11+,13?.
What are the key properties of 2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid?
2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid has a molecular weight of 242.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dihydroxy-1-(3-methylbut-2-enyl)cyclohexyl]acetic acid is sourced from PubChem (CID 134892564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).