(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde

C9H14O — CID 56842481

IUPAC(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde
SMILESC[C@@H]1C=C[C@H](C)C[C@@H]1C=O
InChIInChI=1S/C9H14O/c1-7-3-4-8(2)9(5-7)6-10/h3-4,6-9H,5H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyHPEDKIIUXMEXNR-DJLDLDEBSA-N
MW138.21 g/mol
LogP2.03
Rot. Bonds1

About (1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde

(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 56842481) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID56842481
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde
SMILESC[C@@H]1C=C[C@H](C)C[C@@H]1C=O
InChIInChI=1S/C9H14O/c1-7-3-4-8(2)9(5-7)6-10/h3-4,6-9H,5H2,1-2H3/t7-,8+,9+/m0/s1
InChIKeyHPEDKIIUXMEXNR-DJLDLDEBSA-N
XLogP2.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.03
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 (1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde (CID 56842481) is (1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde is C[C@@H]1C=C[C@H](C)C[C@@H]1C=O.
What is the InChIKey of (1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is HPEDKIIUXMEXNR-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H14O/c1-7-3-4-8(2)9(5-7)6-10/h3-4,6-9H,5H2,1-2H3/t7-,8+,9+/m0/s1.
What are the key properties of (1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde?
(1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 138.21 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2,5-dimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 56842481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).