2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde

C12H20O — CID 173016577

IUPAC2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde
SMILESC=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1CC=O
InChIInChI=1S/C12H20O/c1-9(2)12-5-4-10(3)8-11(12)6-7-13/h7,10-12H,1,4-6,8H2,2-3H3/t10-,11+,12+/m1/s1
InChIKeyFXKOMLIQKUPZOJ-WOPDTQHZSA-N
MW180.29 g/mol
LogP3.20
Rot. Bonds3

About 2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde

2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde (PubChem CID 173016577) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde
PubChem CID173016577
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde
SMILESC=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1CC=O
InChIInChI=1S/C12H20O/c1-9(2)12-5-4-10(3)8-11(12)6-7-13/h7,10-12H,1,4-6,8H2,2-3H3/t10-,11+,12+/m1/s1
InChIKeyFXKOMLIQKUPZOJ-WOPDTQHZSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde?
The IUPAC name of 2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde (CID 173016577) is 2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde?
The canonical SMILES for 2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde is C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1CC=O.
What is the InChIKey of 2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde?
The InChIKey is FXKOMLIQKUPZOJ-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H20O/c1-9(2)12-5-4-10(3)8-11(12)6-7-13/h7,10-12H,1,4-6,8H2,2-3H3/t10-,11+,12+/m1/s1.
What are the key properties of 2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde?
2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde has a molecular weight of 180.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde is sourced from PubChem (CID 173016577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).