4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde

C14H22O2 — CID 21428514

IUPAC4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde
SMILESC=C(C)C(O)CCC1=CCC(C=O)C(C)C1
InChIInChI=1S/C14H22O2/c1-10(2)14(16)7-5-12-4-6-13(9-15)11(3)8-12/h4,9,11,13-14,16H,1,5-8H2,2-3H3
InChIKeyHBFRJKOQPOPOKN-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.88
Rot. Bonds5

About 4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde

4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde (PubChem CID 21428514) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde
PubChem CID21428514
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde
SMILESC=C(C)C(O)CCC1=CCC(C=O)C(C)C1
InChIInChI=1S/C14H22O2/c1-10(2)14(16)7-5-12-4-6-13(9-15)11(3)8-12/h4,9,11,13-14,16H,1,5-8H2,2-3H3
InChIKeyHBFRJKOQPOPOKN-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.88
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 4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde (CID 21428514) is 4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde is C=C(C)C(O)CCC1=CCC(C=O)C(C)C1.
What is the InChIKey of 4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is HBFRJKOQPOPOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)14(16)7-5-12-4-6-13(9-15)11(3)8-12/h4,9,11,13-14,16H,1,5-8H2,2-3H3.
What are the key properties of 4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde?
4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 222.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methylpent-4-enyl)-6-methylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 21428514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).