2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde

C24H40O2 — CID 163678111

IUPAC2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
SMILESCC1=C[C@@H](CC=O)[C@@H](C(C)C)CC1.CC1=C[C@H](CC=O)[C@@H](C(C)C)CC1
InChIInChI=1S/2C12H20O/c2*1-9(2)12-5-4-10(3)8-11(12)6-7-13/h2*7-9,11-12H,4-6H2,1-3H3/t11-,12+;11-,12-/m01/s1
InChIKeyJILMMRVTZGADMV-IZVMIEFHSA-N
MW360.58 g/mol
LogP6.41
Rot. Bonds6

About 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde

2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde (PubChem CID 163678111) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
PubChem CID163678111
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
SMILESCC1=C[C@@H](CC=O)[C@@H](C(C)C)CC1.CC1=C[C@H](CC=O)[C@@H](C(C)C)CC1
InChIInChI=1S/2C12H20O/c2*1-9(2)12-5-4-10(3)8-11(12)6-7-13/h2*7-9,11-12H,4-6H2,1-3H3/t11-,12+;11-,12-/m01/s1
InChIKeyJILMMRVTZGADMV-IZVMIEFHSA-N
XLogP6.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde (CID 163678111) is 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde is CC1=C[C@@H](CC=O)[C@@H](C(C)C)CC1.CC1=C[C@H](CC=O)[C@@H](C(C)C)CC1.
What is the InChIKey of 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
The InChIKey is JILMMRVTZGADMV-IZVMIEFHSA-N. The full InChI is InChI=1S/2C12H20O/c2*1-9(2)12-5-4-10(3)8-11(12)6-7-13/h2*7-9,11-12H,4-6H2,1-3H3/t11-,12+;11-,12-/m01/s1.
What are the key properties of 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde?
2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde has a molecular weight of 360.58 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde;2-[(1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde is sourced from PubChem (CID 163678111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).