3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde

C16H18O — CID 639851

IUPAC3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde
SMILESCc1cc(C=O)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C16H18O/c1-10(2)13-6-5-11(3)16-14(9-17)7-12(4)15(16)8-13/h5-10H,1-4H3
InChIKeyCDVRGGMPPUFSFH-UHFFFAOYSA-N
MW226.32 g/mol
LogP4.34
Rot. Bonds2

About 3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde

3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde (PubChem CID 639851) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde.

Molecular Properties

Compound Name3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde
PubChem CID639851
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde
SMILESCc1cc(C=O)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C16H18O/c1-10(2)13-6-5-11(3)16-14(9-17)7-12(4)15(16)8-13/h5-10H,1-4H3
InChIKeyCDVRGGMPPUFSFH-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.34
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 3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde?
The IUPAC name of 3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde (CID 639851) is 3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde.
What is the SMILES notation for 3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde?
The canonical SMILES for 3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde is Cc1cc(C=O)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde?
The InChIKey is CDVRGGMPPUFSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c1-10(2)13-6-5-11(3)16-14(9-17)7-12(4)15(16)8-13/h5-10H,1-4H3.
What are the key properties of 3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde?
3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde has a molecular weight of 226.32 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-5-propan-2-ylazulene-1-carbaldehyde is sourced from PubChem (CID 639851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).