(1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde

C11H18O2 — CID 134963795

IUPAC(1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde
SMILESC=C1CC[C@](C=O)(C(C)C)C(O)C1
InChIInChI=1S/C11H18O2/c1-8(2)11(7-12)5-4-9(3)6-10(11)13/h7-8,10,13H,3-6H2,1-2H3/t10?,11-/m0/s1
InChIKeyTZIVJHYBRMGBQX-DTIOYNMSSA-N
MW182.26 g/mol
LogP1.93
Rot. Bonds2

About (1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde

(1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde (PubChem CID 134963795) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde
PubChem CID134963795
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde
SMILESC=C1CC[C@](C=O)(C(C)C)C(O)C1
InChIInChI=1S/C11H18O2/c1-8(2)11(7-12)5-4-9(3)6-10(11)13/h7-8,10,13H,3-6H2,1-2H3/t10?,11-/m0/s1
InChIKeyTZIVJHYBRMGBQX-DTIOYNMSSA-N
XLogP1.93
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 ≤ 51.93
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde?
The IUPAC name of (1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde (CID 134963795) is (1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde.
What is the SMILES notation for (1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde?
The canonical SMILES for (1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde is C=C1CC[C@](C=O)(C(C)C)C(O)C1.
What is the InChIKey of (1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde?
The InChIKey is TZIVJHYBRMGBQX-DTIOYNMSSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)11(7-12)5-4-9(3)6-10(11)13/h7-8,10,13H,3-6H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of (1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde?
(1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde has a molecular weight of 182.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-hydroxy-4-methylidene-1-propan-2-ylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 134963795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).