2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde

C12H20O — CID 14489314

IUPAC2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde
SMILESC=C1CC[C@H](C)C(C)(C)[C@@H]1CC=O
InChIInChI=1S/C12H20O/c1-9-5-6-10(2)12(3,4)11(9)7-8-13/h8,10-11H,1,5-7H2,2-4H3/t10-,11+/m0/s1
InChIKeyUQYVFSPLMMYALA-WDEREUQCSA-N
MW180.29 g/mol
LogP3.20
Rot. Bonds2

About 2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde

2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde (PubChem CID 14489314) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde
PubChem CID14489314
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde
SMILESC=C1CC[C@H](C)C(C)(C)[C@@H]1CC=O
InChIInChI=1S/C12H20O/c1-9-5-6-10(2)12(3,4)11(9)7-8-13/h8,10-11H,1,5-7H2,2-4H3/t10-,11+/m0/s1
InChIKeyUQYVFSPLMMYALA-WDEREUQCSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde?
The IUPAC name of 2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde (CID 14489314) is 2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde?
The canonical SMILES for 2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde is C=C1CC[C@H](C)C(C)(C)[C@@H]1CC=O.
What is the InChIKey of 2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde?
The InChIKey is UQYVFSPLMMYALA-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O/c1-9-5-6-10(2)12(3,4)11(9)7-8-13/h8,10-11H,1,5-7H2,2-4H3/t10-,11+/m0/s1.
What are the key properties of 2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde?
2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde has a molecular weight of 180.29 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde is sourced from PubChem (CID 14489314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).