1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde

C14H22O — CID 71363967

IUPAC1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde
SMILESCC=C(C)CC1C=C(C)CC(C)(C=O)C1
InChIInChI=1S/C14H22O/c1-5-11(2)6-13-7-12(3)8-14(4,9-13)10-15/h5,7,10,13H,6,8-9H2,1-4H3
InChIKeyNRYFFBJQERHSKI-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds3

About 1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde

1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde (PubChem CID 71363967) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde
PubChem CID71363967
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde
SMILESCC=C(C)CC1C=C(C)CC(C)(C=O)C1
InChIInChI=1S/C14H22O/c1-5-11(2)6-13-7-12(3)8-14(4,9-13)10-15/h5,7,10,13H,6,8-9H2,1-4H3
InChIKeyNRYFFBJQERHSKI-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde (CID 71363967) is 1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde is CC=C(C)CC1C=C(C)CC(C)(C=O)C1.
What is the InChIKey of 1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde?
The InChIKey is NRYFFBJQERHSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-5-11(2)6-13-7-12(3)8-14(4,9-13)10-15/h5,7,10,13H,6,8-9H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde?
1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde has a molecular weight of 206.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-methylbut-2-enyl)cyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 71363967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).