butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate

C23H32O2 — CID 19913322

IUPACbutyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate
SMILESCCCCOC(=O)C(CC)Cc1ccc(C(C)C)cc2c(C)ccc1-2
InChIInChI=1S/C23H32O2/c1-6-8-13-25-23(24)18(7-2)14-20-11-10-19(16(3)4)15-22-17(5)9-12-21(20)22/h9-12,15-16,18H,6-8,13-14H2,1-5H3
InChIKeyXVRQVTRPHNBTNQ-UHFFFAOYSA-N
MW340.51 g/mol
LogP6.14
Rot. Bonds8

About butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate

butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate (PubChem CID 19913322) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate.

Molecular Properties

Compound Namebutyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate
PubChem CID19913322
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Namebutyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate
SMILESCCCCOC(=O)C(CC)Cc1ccc(C(C)C)cc2c(C)ccc1-2
InChIInChI=1S/C23H32O2/c1-6-8-13-25-23(24)18(7-2)14-20-11-10-19(16(3)4)15-22-17(5)9-12-21(20)22/h9-12,15-16,18H,6-8,13-14H2,1-5H3
InChIKeyXVRQVTRPHNBTNQ-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methyl-7-propan-2-ylazulen-4-yl)propyl pentanoate
CID 71341676
butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate;methane
CID 159769667
ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate
CID 129390937
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
methyl 2-[(2,4-dimethylphenyl)methyl]butanoate
CID 116931270
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
2-hexoxy-1-methyl-4-propan-2-ylbenzene
CID 81004927
butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 7926958
3-chloro-2-methyl-1-(1-methyl-7-propan-2-ylazulen-4-yl)butan-2-ol
CID 12992072
2-(bromomethyl)-4-methyl-1-(2-methyl-5-propan-2-ylphenyl)benzene
CID 90322355
pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 141414093

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate?
The IUPAC name of butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate (CID 19913322) is butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate.
What is the SMILES notation for butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate?
The canonical SMILES for butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate is CCCCOC(=O)C(CC)Cc1ccc(C(C)C)cc2c(C)ccc1-2.
What is the InChIKey of butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate?
The InChIKey is XVRQVTRPHNBTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-6-8-13-25-23(24)18(7-2)14-20-11-10-19(16(3)4)15-22-17(5)9-12-21(20)22/h9-12,15-16,18H,6-8,13-14H2,1-5H3.
What are the key properties of butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate?
butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate has a molecular weight of 340.51 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1-methyl-7-propan-2-ylazulen-4-yl)methyl]butanoate is sourced from PubChem (CID 19913322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).