2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde

C13H22O2 — CID 87556618

IUPAC2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde
SMILESCC(C)CC[C@H](O)C1=C(C=O)CCCC1
InChIInChI=1S/C13H22O2/c1-10(2)7-8-13(15)12-6-4-3-5-11(12)9-14/h9-10,13,15H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyRMLALVRNORUSJT-ZDUSSCGKSA-N
MW210.32 g/mol
LogP2.85
Rot. Bonds5

About 2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde

2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde (PubChem CID 87556618) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde
PubChem CID87556618
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde
SMILESCC(C)CC[C@H](O)C1=C(C=O)CCCC1
InChIInChI=1S/C13H22O2/c1-10(2)7-8-13(15)12-6-4-3-5-11(12)9-14/h9-10,13,15H,3-8H2,1-2H3/t13-/m0/s1
InChIKeyRMLALVRNORUSJT-ZDUSSCGKSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde?
The IUPAC name of 2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde (CID 87556618) is 2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde?
The canonical SMILES for 2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde is CC(C)CC[C@H](O)C1=C(C=O)CCCC1.
What is the InChIKey of 2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde?
The InChIKey is RMLALVRNORUSJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)7-8-13(15)12-6-4-3-5-11(12)9-14/h9-10,13,15H,3-8H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde?
2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde has a molecular weight of 210.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-hydroxy-4-methylpentyl]cyclohexene-1-carbaldehyde is sourced from PubChem (CID 87556618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).