3,4,8-trimethylazulene-1-carbaldehyde

C14H14O — CID 23256998

IUPAC3,4,8-trimethylazulene-1-carbaldehyde
SMILESCc1cccc(C)c2c(C=O)cc(C)c1-2
InChIInChI=1S/C14H14O/c1-9-5-4-6-10(2)14-12(8-15)7-11(3)13(9)14/h4-8H,1-3H3
InChIKeyXCGOPWVGSATZMB-UHFFFAOYSA-N
MW198.26 g/mol
LogP3.53
Rot. Bonds1

About 3,4,8-trimethylazulene-1-carbaldehyde

3,4,8-trimethylazulene-1-carbaldehyde (PubChem CID 23256998) has the molecular formula C14H14O and a molecular weight of 198.26 g/mol. Its IUPAC name is 3,4,8-trimethylazulene-1-carbaldehyde.

Molecular Properties

Compound Name3,4,8-trimethylazulene-1-carbaldehyde
PubChem CID23256998
Molecular FormulaC14H14O
Molecular Weight198.26 g/mol
Exact Mass198.10
IUPAC Name3,4,8-trimethylazulene-1-carbaldehyde
SMILESCc1cccc(C)c2c(C=O)cc(C)c1-2
InChIInChI=1S/C14H14O/c1-9-5-4-6-10(2)14-12(8-15)7-11(3)13(9)14/h4-8H,1-3H3
InChIKeyXCGOPWVGSATZMB-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,8-trimethylazulene-1-carbaldehyde?
The IUPAC name of 3,4,8-trimethylazulene-1-carbaldehyde (CID 23256998) is 3,4,8-trimethylazulene-1-carbaldehyde.
What is the SMILES notation for 3,4,8-trimethylazulene-1-carbaldehyde?
The canonical SMILES for 3,4,8-trimethylazulene-1-carbaldehyde is Cc1cccc(C)c2c(C=O)cc(C)c1-2.
What is the InChIKey of 3,4,8-trimethylazulene-1-carbaldehyde?
The InChIKey is XCGOPWVGSATZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O/c1-9-5-4-6-10(2)14-12(8-15)7-11(3)13(9)14/h4-8H,1-3H3.
What are the key properties of 3,4,8-trimethylazulene-1-carbaldehyde?
3,4,8-trimethylazulene-1-carbaldehyde has a molecular weight of 198.26 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8-trimethylazulene-1-carbaldehyde is sourced from PubChem (CID 23256998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).