(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate

C16H16O2 — CID 164546738

IUPAC(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2cccccc-2c(C)c1C
InChIInChI=1S/C16H16O2/c1-10(2)16(17)18-15-12(4)11(3)13-8-6-5-7-9-14(13)15/h5-9H,1H2,2-4H3
InChIKeyIPSJDOKOCFOOLZ-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.89
Rot. Bonds2

About (2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate

(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate (PubChem CID 164546738) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate
PubChem CID164546738
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2cccccc-2c(C)c1C
InChIInChI=1S/C16H16O2/c1-10(2)16(17)18-15-12(4)11(3)13-8-6-5-7-9-14(13)15/h5-9H,1H2,2-4H3
InChIKeyIPSJDOKOCFOOLZ-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-hydroxyphenyl)-3,4,5,6-tetramethylphenyl] 2-methylprop-2-enoate
CID 121267124
[3,6-dimethyl-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 140889355
(10-ethylanthracen-9-yl) 2-methylprop-2-enoate
CID 123636000
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
[2,6-bis(methylamino)phenyl] 2-methylprop-2-enoate
CID 134554194
(2,4-diphenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406763
(10-acetyloxy-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406656
(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate
CID 89308664
biphenylene;2-methylprop-2-enoic acid
CID 174864090
(2-ethenylphenyl) 2-methylprop-2-enoate
CID 19607397
(3-phenyl-2-sulfanylphenyl) 2-methylprop-2-enoate
CID 139613270
(1-naphthalen-1-ylnaphthalen-2-yl) 2-methylprop-2-enoate
CID 67218834

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate (CID 164546738) is (2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c2cccccc-2c(C)c1C.
What is the InChIKey of (2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate?
The InChIKey is IPSJDOKOCFOOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-10(2)16(17)18-15-12(4)11(3)13-8-6-5-7-9-14(13)15/h5-9H,1H2,2-4H3.
What are the key properties of (2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate?
(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 164546738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).