(2-methylpentalen-1-yl) 2-methylprop-2-enoate

C13H12O2 — CID 164546711

IUPAC(2-methylpentalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=C(C)C=C2C=CC=C21
InChIInChI=1S/C13H12O2/c1-8(2)13(14)15-12-9(3)7-10-5-4-6-11(10)12/h4-7H,1H2,2-3H3
InChIKeySAFNJIKGEHBHOL-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.82
Rot. Bonds2

About (2-methylpentalen-1-yl) 2-methylprop-2-enoate

(2-methylpentalen-1-yl) 2-methylprop-2-enoate (PubChem CID 164546711) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (2-methylpentalen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-methylpentalen-1-yl) 2-methylprop-2-enoate
PubChem CID164546711
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name(2-methylpentalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=C(C)C=C2C=CC=C21
InChIInChI=1S/C13H12O2/c1-8(2)13(14)15-12-9(3)7-10-5-4-6-11(10)12/h4-7H,1H2,2-3H3
InChIKeySAFNJIKGEHBHOL-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.82
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

(2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate
CID 164546607
[2-(2-methylprop-2-enoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylprop-2-enoate
CID 139783788
2-bicyclo[7.7.0]hexadeca-1(16),2,4,6,8,10,12,14-octaenyl 2-methylprop-2-enoate
CID 175558627
[3,6-dimethyl-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 140889355
spiro[4.4]nona-1,3,6,8-tetraen-4-yl 2-methylprop-2-enoate
CID 164546891
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
[4-[2,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenoxy]-2,5-dimethylphenyl] 2-methylprop-2-enoate
CID 59739252
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate
CID 164546738

Frequently Asked Questions

What is the IUPAC name of (2-methylpentalen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (2-methylpentalen-1-yl) 2-methylprop-2-enoate (CID 164546711) is (2-methylpentalen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-methylpentalen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2-methylpentalen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1=C(C)C=C2C=CC=C21.
What is the InChIKey of (2-methylpentalen-1-yl) 2-methylprop-2-enoate?
The InChIKey is SAFNJIKGEHBHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c1-8(2)13(14)15-12-9(3)7-10-5-4-6-11(10)12/h4-7H,1H2,2-3H3.
What are the key properties of (2-methylpentalen-1-yl) 2-methylprop-2-enoate?
(2-methylpentalen-1-yl) 2-methylprop-2-enoate has a molecular weight of 200.24 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpentalen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 164546711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).