methyl 3-(4-hydroxybutyl)azulene-1-carboxylate

C16H18O3 — CID 10106569

IUPACmethyl 3-(4-hydroxybutyl)azulene-1-carboxylate
SMILESCOC(=O)c1cc(CCCCO)c2cccccc1-2
InChIInChI=1S/C16H18O3/c1-19-16(18)15-11-12(7-5-6-10-17)13-8-3-2-4-9-14(13)15/h2-4,8-9,11,17H,5-7,10H2,1H3
InChIKeyDPJIPVAVGCOQKK-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.89
Rot. Bonds5

About methyl 3-(4-hydroxybutyl)azulene-1-carboxylate

methyl 3-(4-hydroxybutyl)azulene-1-carboxylate (PubChem CID 10106569) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 3-(4-hydroxybutyl)azulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxybutyl)azulene-1-carboxylate
PubChem CID10106569
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namemethyl 3-(4-hydroxybutyl)azulene-1-carboxylate
SMILESCOC(=O)c1cc(CCCCO)c2cccccc1-2
InChIInChI=1S/C16H18O3/c1-19-16(18)15-11-12(7-5-6-10-17)13-8-3-2-4-9-14(13)15/h2-4,8-9,11,17H,5-7,10H2,1H3
InChIKeyDPJIPVAVGCOQKK-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-acetylazulene-1-carboxylate
CID 11241652
methyl 3-[4-(1,3-dioxoisoindol-2-yl)butyl]-6-propan-2-ylazulene-1-carboxylate
CID 11743370
methyl 3-(2-hydroxyethyl)-6-propan-2-ylazulene-1-carboxylate
CID 10084626
methyl 3-(3-aminopropyl)-7-propan-2-ylazulene-1-carboxylate
CID 11778695
methyl 3-[7-(1,3-dioxoisoindol-2-yl)heptyl]-7-propan-2-ylazulene-1-carboxylate
CID 10479894
methyl 2-ethyl-4-(3-hydroxypropyl)benzoate
CID 146627356
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
CID 67485379
dimethyl 4-hydroxyazulene-1,3-dicarboxylate
CID 10682741
1-[2-(4-hydroxybutyl)phenyl]ethanone
CID 14995224
dimethyl 4-(phenoxymethyl)-5-phenylbenzene-1,2-dicarboxylate
CID 101373230
methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate
CID 154647047

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxybutyl)azulene-1-carboxylate?
The IUPAC name of methyl 3-(4-hydroxybutyl)azulene-1-carboxylate (CID 10106569) is methyl 3-(4-hydroxybutyl)azulene-1-carboxylate.
What is the SMILES notation for methyl 3-(4-hydroxybutyl)azulene-1-carboxylate?
The canonical SMILES for methyl 3-(4-hydroxybutyl)azulene-1-carboxylate is COC(=O)c1cc(CCCCO)c2cccccc1-2.
What is the InChIKey of methyl 3-(4-hydroxybutyl)azulene-1-carboxylate?
The InChIKey is DPJIPVAVGCOQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-19-16(18)15-11-12(7-5-6-10-17)13-8-3-2-4-9-14(13)15/h2-4,8-9,11,17H,5-7,10H2,1H3.
What are the key properties of methyl 3-(4-hydroxybutyl)azulene-1-carboxylate?
methyl 3-(4-hydroxybutyl)azulene-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxybutyl)azulene-1-carboxylate is sourced from PubChem (CID 10106569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).