methyl 2-methylprop-2-enoate;pentacene

C27H22O2 — CID 159710658

IUPACmethyl 2-methylprop-2-enoate;pentacene
SMILESC=C(C)C(=O)OC.c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C22H14.C5H8O2/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1;1-4(2)5(6)7-3/h1-14H;1H2,2-3H3
InChIKeyMYUGVQUQCSGBFD-UHFFFAOYSA-N
MW378.47 g/mol
LogP7.03
Rot. Bonds1

About methyl 2-methylprop-2-enoate;pentacene

methyl 2-methylprop-2-enoate;pentacene (PubChem CID 159710658) has the molecular formula C27H22O2 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;pentacene.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;pentacene
PubChem CID159710658
Molecular FormulaC27H22O2
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Namemethyl 2-methylprop-2-enoate;pentacene
SMILESC=C(C)C(=O)OC.c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
InChIInChI=1S/C22H14.C5H8O2/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1;1-4(2)5(6)7-3/h1-14H;1H2,2-3H3
InChIKeyMYUGVQUQCSGBFD-UHFFFAOYSA-N
XLogP7.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407
benzene;methane;bis(methyl 2-methylprop-2-enoate)
CID 174531928
methyl 2-methylprop-2-enoate;phenylsulfanylbenzene
CID 174614138
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;pentacene?
The IUPAC name of methyl 2-methylprop-2-enoate;pentacene (CID 159710658) is methyl 2-methylprop-2-enoate;pentacene.
What is the SMILES notation for methyl 2-methylprop-2-enoate;pentacene?
The canonical SMILES for methyl 2-methylprop-2-enoate;pentacene is C=C(C)C(=O)OC.c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1.
What is the InChIKey of methyl 2-methylprop-2-enoate;pentacene?
The InChIKey is MYUGVQUQCSGBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14.C5H8O2/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1;1-4(2)5(6)7-3/h1-14H;1H2,2-3H3.
What are the key properties of methyl 2-methylprop-2-enoate;pentacene?
methyl 2-methylprop-2-enoate;pentacene has a molecular weight of 378.47 g/mol, XLogP of 7.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;pentacene is sourced from PubChem (CID 159710658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).