7-pentoxy-3H-isochromene-4-carbaldehyde

C15H18O3 — CID 174357014

IUPAC7-pentoxy-3H-isochromene-4-carbaldehyde
SMILESCCCCCOc1ccc2c(c1)=COCC=2C=O
InChIInChI=1S/C15H18O3/c1-2-3-4-7-18-14-5-6-15-12(8-14)10-17-11-13(15)9-16/h5-6,8-10H,2-4,7,11H2,1H3
InChIKeyPBXUJSKKLAUCNK-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.37
Rot. Bonds6

About 7-pentoxy-3H-isochromene-4-carbaldehyde

7-pentoxy-3H-isochromene-4-carbaldehyde (PubChem CID 174357014) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 7-pentoxy-3H-isochromene-4-carbaldehyde.

Molecular Properties

Compound Name7-pentoxy-3H-isochromene-4-carbaldehyde
PubChem CID174357014
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name7-pentoxy-3H-isochromene-4-carbaldehyde
SMILESCCCCCOc1ccc2c(c1)=COCC=2C=O
InChIInChI=1S/C15H18O3/c1-2-3-4-7-18-14-5-6-15-12(8-14)10-17-11-13(15)9-16/h5-6,8-10H,2-4,7,11H2,1H3
InChIKeyPBXUJSKKLAUCNK-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-pentoxy-3H-isochromene-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-pentoxy-3H-isochromene-4-carbaldehyde?
The IUPAC name of 7-pentoxy-3H-isochromene-4-carbaldehyde (CID 174357014) is 7-pentoxy-3H-isochromene-4-carbaldehyde.
What is the SMILES notation for 7-pentoxy-3H-isochromene-4-carbaldehyde?
The canonical SMILES for 7-pentoxy-3H-isochromene-4-carbaldehyde is CCCCCOc1ccc2c(c1)=COCC=2C=O.
What is the InChIKey of 7-pentoxy-3H-isochromene-4-carbaldehyde?
The InChIKey is PBXUJSKKLAUCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-3-4-7-18-14-5-6-15-12(8-14)10-17-11-13(15)9-16/h5-6,8-10H,2-4,7,11H2,1H3.
What are the key properties of 7-pentoxy-3H-isochromene-4-carbaldehyde?
7-pentoxy-3H-isochromene-4-carbaldehyde has a molecular weight of 246.31 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentoxy-3H-isochromene-4-carbaldehyde is sourced from PubChem (CID 174357014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).