cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid

C17H30O5 — CID 155898868

IUPACcis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
SMILESCC(O)CCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C17H30O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h12-15,18H,3-11H2,1-2H3,(H,19,20)/t12?,13?,14-,15+/m0/s1
InChIKeyWPTRTTWYMWWUTQ-PFSRBDOWSA-N
MW314.42 g/mol
LogP3.00
Rot. Bonds9

About cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid (PubChem CID 155898868) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
PubChem CID155898868
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Namecis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
SMILESCC(O)CCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C17H30O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h12-15,18H,3-11H2,1-2H3,(H,19,20)/t12?,13?,14-,15+/m0/s1
InChIKeyWPTRTTWYMWWUTQ-PFSRBDOWSA-N
XLogP3.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid (CID 155898868) is cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid is CC(O)CCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid?
The InChIKey is WPTRTTWYMWWUTQ-PFSRBDOWSA-N. The full InChI is InChI=1S/C17H30O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h12-15,18H,3-11H2,1-2H3,(H,19,20)/t12?,13?,14-,15+/m0/s1.
What are the key properties of cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid has a molecular weight of 314.42 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 155898868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).