3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate

C22H30O2 — CID 71341676

IUPAC3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate
SMILESCCCCC(=O)OCCCc1ccc(C(C)C)cc2c(C)ccc1-2
InChIInChI=1S/C22H30O2/c1-5-6-9-22(23)24-14-7-8-18-11-12-19(16(2)3)15-21-17(4)10-13-20(18)21/h10-13,15-16H,5-9,14H2,1-4H3
InChIKeyLPMVMNALQJUCLX-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.89
Rot. Bonds8

About 3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate

3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate (PubChem CID 71341676) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate.

Molecular Properties

Compound Name3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate
PubChem CID71341676
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate
SMILESCCCCC(=O)OCCCc1ccc(C(C)C)cc2c(C)ccc1-2
InChIInChI=1S/C22H30O2/c1-5-6-9-22(23)24-14-7-8-18-11-12-19(16(2)3)15-21-17(4)10-13-20(18)21/h10-13,15-16H,5-9,14H2,1-4H3
InChIKeyLPMVMNALQJUCLX-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate with MolForge

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

Launch Full Analysis

Related Compounds

butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate
CID 19913322
nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
CID 71368657
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
butyl 4-(4-hydroxy-3-methylphenyl)butanoate
CID 174757530
butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
CID 63645344
butyl 4-(4-aminophenyl)butanoate
CID 89374601
3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol
CID 12992072
octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
CID 67623426
5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455
2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 78830378
2-butyl-5-propan-2-ylbenzenesulfonamide
CID 142683434
3-pyridin-4-ylpropyl pentanoate
CID 78842155

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate?
The IUPAC name of 3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate (CID 71341676) is 3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate.
What is the SMILES notation for 3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate?
The canonical SMILES for 3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate is CCCCC(=O)OCCCc1ccc(C(C)C)cc2c(C)ccc1-2.
What is the InChIKey of 3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate?
The InChIKey is LPMVMNALQJUCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-5-6-9-22(23)24-14-7-8-18-11-12-19(16(2)3)15-21-17(4)10-13-20(18)21/h10-13,15-16H,5-9,14H2,1-4H3.
What are the key properties of 3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate?
3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate has a molecular weight of 326.48 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate is sourced from PubChem (CID 71341676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).