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

C14H14O2 — CID 164546607

IUPAC(2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=C(C)C(C)=C2C=CC=C21
InChIInChI=1S/C14H14O2/c1-8(2)14(15)16-13-10(4)9(3)11-6-5-7-12(11)13/h5-7H,1H2,2-4H3
InChIKeyNBPWETPQGCJUQE-UHFFFAOYSA-N
MW214.26 g/mol
LogP3.21
Rot. Bonds2

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

(2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate (PubChem CID 164546607) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate
PubChem CID164546607
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=C(C)C(C)=C2C=CC=C21
InChIInChI=1S/C14H14O2/c1-8(2)14(15)16-13-10(4)9(3)11-6-5-7-12(11)13/h5-7H,1H2,2-4H3
InChIKeyNBPWETPQGCJUQE-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.21
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-methylpentalen-1-yl) 2-methylprop-2-enoate
CID 164546711
[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
2,3-dimethylpentalene-1-sulfonic acid
CID 175271351
[3,6-dimethyl-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 140889355
14-tetracyclo[6.6.1.02,6.012,15]pentadeca-1,3,5,8(15),9,11,13-heptaenyl 2-methylprop-2-enoate
CID 164546604
spiro[4.4]nona-1,3,6,8-tetraen-4-yl 2-methylprop-2-enoate
CID 164546891
[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
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate (CID 164546607) is (2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1=C(C)C(C)=C2C=CC=C21.
What is the InChIKey of (2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate?
The InChIKey is NBPWETPQGCJUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-8(2)14(15)16-13-10(4)9(3)11-6-5-7-12(11)13/h5-7H,1H2,2-4H3.
What are the key properties of (2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate?
(2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpentalen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 164546607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).