3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal

C13H22O — CID 146421371

IUPAC3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal
SMILESCC(C)[C@@H]1CC=C(CCC=O)[C@H](C)C1
InChIInChI=1S/C13H22O/c1-10(2)13-7-6-12(5-4-8-14)11(3)9-13/h6,8,10-11,13H,4-5,7,9H2,1-3H3/t11-,13-/m1/s1
InChIKeyBSHGQHLBYQQDBW-DGCLKSJQSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds4

About 3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal

3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal (PubChem CID 146421371) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal.

Molecular Properties

Compound Name3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal
PubChem CID146421371
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal
SMILESCC(C)[C@@H]1CC=C(CCC=O)[C@H](C)C1
InChIInChI=1S/C13H22O/c1-10(2)13-7-6-12(5-4-8-14)11(3)9-13/h6,8,10-11,13H,4-5,7,9H2,1-3H3/t11-,13-/m1/s1
InChIKeyBSHGQHLBYQQDBW-DGCLKSJQSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.59
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 3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal?
The IUPAC name of 3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal (CID 146421371) is 3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal.
What is the SMILES notation for 3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal?
The canonical SMILES for 3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal is CC(C)[C@@H]1CC=C(CCC=O)[C@H](C)C1.
What is the InChIKey of 3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal?
The InChIKey is BSHGQHLBYQQDBW-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H22O/c1-10(2)13-7-6-12(5-4-8-14)11(3)9-13/h6,8,10-11,13H,4-5,7,9H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of 3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal?
3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal has a molecular weight of 194.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,6R)-6-methyl-4-propan-2-ylcyclohexen-1-yl]propanal is sourced from PubChem (CID 146421371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).