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

C12H20O — CID 86680876

IUPAC3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal
SMILESCC(C)[C@H]1CC=C(CCC=O)CC1
InChIInChI=1S/C12H20O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9-10,12H,3-4,6-8H2,1-2H3/t12-/m0/s1
InChIKeyVZZSYXAVGYODQG-LBPRGKRZSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds4

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

3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal (PubChem CID 86680876) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal.

Molecular Properties

Compound Name3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal
PubChem CID86680876
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal
SMILESCC(C)[C@H]1CC=C(CCC=O)CC1
InChIInChI=1S/C12H20O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9-10,12H,3-4,6-8H2,1-2H3/t12-/m0/s1
InChIKeyVZZSYXAVGYODQG-LBPRGKRZSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
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)-4-propan-2-ylcyclohexen-1-yl]propanal?
The IUPAC name of 3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal (CID 86680876) is 3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal.
What is the SMILES notation for 3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal?
The canonical SMILES for 3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal is CC(C)[C@H]1CC=C(CCC=O)CC1.
What is the InChIKey of 3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal?
The InChIKey is VZZSYXAVGYODQG-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H20O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9-10,12H,3-4,6-8H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal?
3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal has a molecular weight of 180.29 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal is sourced from PubChem (CID 86680876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).