2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde

C13H20O — CID 118393067

IUPAC2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde
SMILESC=CCC1(CC=O)CCC(C)=C(C)C1
InChIInChI=1S/C13H20O/c1-4-6-13(8-9-14)7-5-11(2)12(3)10-13/h4,9H,1,5-8,10H2,2-3H3
InChIKeyLTEZIPRTDZPBBX-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.66
Rot. Bonds4

About 2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde

2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde (PubChem CID 118393067) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde
PubChem CID118393067
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde
SMILESC=CCC1(CC=O)CCC(C)=C(C)C1
InChIInChI=1S/C13H20O/c1-4-6-13(8-9-14)7-5-11(2)12(3)10-13/h4,9H,1,5-8,10H2,2-3H3
InChIKeyLTEZIPRTDZPBBX-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.66
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 2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde?
The IUPAC name of 2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde (CID 118393067) is 2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde.
What is the SMILES notation for 2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde?
The canonical SMILES for 2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde is C=CCC1(CC=O)CCC(C)=C(C)C1.
What is the InChIKey of 2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde?
The InChIKey is LTEZIPRTDZPBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-4-6-13(8-9-14)7-5-11(2)12(3)10-13/h4,9H,1,5-8,10H2,2-3H3.
What are the key properties of 2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde?
2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde has a molecular weight of 192.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-1-prop-2-enylcyclohex-3-en-1-yl)acetaldehyde is sourced from PubChem (CID 118393067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).