(5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde

C9H13ClO2 — CID 129379870

IUPAC(5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde
SMILESCO[C@@]1(C)CCC(Cl)=C(C=O)C1
InChIInChI=1S/C9H13ClO2/c1-9(12-2)4-3-8(10)7(5-9)6-11/h6H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyJTPFQVFMAQTQMP-VIFPVBQESA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds2

About (5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde

(5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde (PubChem CID 129379870) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is (5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde
PubChem CID129379870
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name(5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde
SMILESCO[C@@]1(C)CCC(Cl)=C(C=O)C1
InChIInChI=1S/C9H13ClO2/c1-9(12-2)4-3-8(10)7(5-9)6-11/h6H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyJTPFQVFMAQTQMP-VIFPVBQESA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde?
The IUPAC name of (5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde (CID 129379870) is (5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde?
The canonical SMILES for (5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde is CO[C@@]1(C)CCC(Cl)=C(C=O)C1.
What is the InChIKey of (5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde?
The InChIKey is JTPFQVFMAQTQMP-VIFPVBQESA-N. The full InChI is InChI=1S/C9H13ClO2/c1-9(12-2)4-3-8(10)7(5-9)6-11/h6H,3-5H2,1-2H3/t9-/m0/s1.
What are the key properties of (5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde?
(5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde has a molecular weight of 188.65 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-chloro-5-methoxy-5-methylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 129379870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).