cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid

C15H20O3 — CID 155539245

IUPACcis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CCC[C@@](C)(C(=O)O)[C@@H]1CCc1ccoc1
InChIInChI=1S/C15H20O3/c1-11-4-3-8-15(2,14(16)17)13(11)6-5-12-7-9-18-10-12/h7,9-10,13H,1,3-6,8H2,2H3,(H,16,17)/t13-,15-/m1/s1
InChIKeyYVAMNJAWJAORRC-UKRRQHHQSA-N
MW248.32 g/mol
LogP3.66
Rot. Bonds4

About cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid

cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid (PubChem CID 155539245) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
PubChem CID155539245
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namecis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CCC[C@@](C)(C(=O)O)[C@@H]1CCc1ccoc1
InChIInChI=1S/C15H20O3/c1-11-4-3-8-15(2,14(16)17)13(11)6-5-12-7-9-18-10-12/h7,9-10,13H,1,3-6,8H2,2H3,(H,16,17)/t13-,15-/m1/s1
InChIKeyYVAMNJAWJAORRC-UKRRQHHQSA-N
XLogP3.66
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid (CID 155539245) is cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid is C=C1CCC[C@@](C)(C(=O)O)[C@@H]1CCc1ccoc1.
What is the InChIKey of cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid?
The InChIKey is YVAMNJAWJAORRC-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H20O3/c1-11-4-3-8-15(2,14(16)17)13(11)6-5-12-7-9-18-10-12/h7,9-10,13H,1,3-6,8H2,2H3,(H,16,17)/t13-,15-/m1/s1.
What are the key properties of cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid?
cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[2-(furan-3-yl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid is sourced from PubChem (CID 155539245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).