trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde

C11H18O2 — CID 129083366

IUPACtrans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde
SMILESC=C(C)[C@H]1CC(C=O)C(C)[C@@H](O)C1
InChIInChI=1S/C11H18O2/c1-7(2)9-4-10(6-12)8(3)11(13)5-9/h6,8-11,13H,1,4-5H2,2-3H3/t8?,9-,10?,11-/m0/s1
InChIKeyIAUVENJCDNIIBO-YIYTYNFBSA-N
MW182.26 g/mol
LogP1.78
Rot. Bonds2

About trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde

trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde (PubChem CID 129083366) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde
PubChem CID129083366
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametrans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde
SMILESC=C(C)[C@H]1CC(C=O)C(C)[C@@H](O)C1
InChIInChI=1S/C11H18O2/c1-7(2)9-4-10(6-12)8(3)11(13)5-9/h6,8-11,13H,1,4-5H2,2-3H3/t8?,9-,10?,11-/m0/s1
InChIKeyIAUVENJCDNIIBO-YIYTYNFBSA-N
XLogP1.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde?
The IUPAC name of trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde (CID 129083366) is trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde is C=C(C)[C@H]1CC(C=O)C(C)[C@@H](O)C1.
What is the InChIKey of trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde?
The InChIKey is IAUVENJCDNIIBO-YIYTYNFBSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)9-4-10(6-12)8(3)11(13)5-9/h6,8-11,13H,1,4-5H2,2-3H3/t8?,9-,10?,11-/m0/s1.
What are the key properties of trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde?
trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde has a molecular weight of 182.26 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 129083366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).