hept-2-enoic acid;methyl 2-methylprop-2-enoate

C12H20O4 — CID 87141378

IUPAChept-2-enoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.CCCCC=CC(=O)O
InChIInChI=1S/C7H12O2.C5H8O2/c1-2-3-4-5-6-7(8)9;1-4(2)5(6)7-3/h5-6H,2-4H2,1H3,(H,8,9);1H2,2-3H3
InChIKeyWORFUEFOULGWMV-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.55
Rot. Bonds5

About hept-2-enoic acid;methyl 2-methylprop-2-enoate

hept-2-enoic acid;methyl 2-methylprop-2-enoate (PubChem CID 87141378) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is hept-2-enoic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehept-2-enoic acid;methyl 2-methylprop-2-enoate
PubChem CID87141378
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namehept-2-enoic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.CCCCC=CC(=O)O
InChIInChI=1S/C7H12O2.C5H8O2/c1-2-3-4-5-6-7(8)9;1-4(2)5(6)7-3/h5-6H,2-4H2,1H3,(H,8,9);1H2,2-3H3
InChIKeyWORFUEFOULGWMV-UHFFFAOYSA-N
XLogP2.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylideneoct-3-enoate
CID 174297773
CID 158204021
CID 158204021
zinc;hept-2-enoic acid;oxygen(2-)
CID 160568459
(2E,6E,10E,14E,18E)-tricosa-2,6,10,14,18-pentaenoic acid
CID 21286858
cyclopentane;(E)-hept-2-enoic acid
CID 66887361
(Z)-oct-2-enoic acid
CID 5282713
methyl 2-methylprop-2-enoate;5,5,5-trifluoropent-2-enoic acid
CID 87690225
(E)-oct-2-enoic acid;zirconium
CID 89456417
undec-2-enoic acid
CID 519180
iron;(E)-oct-2-enoic acid
CID 89456364
dimethyl(silyloxy)silane;hept-2-enoic acid
CID 173254740
octadeca-2,11,13-trienoic acid
CID 173322272

Frequently Asked Questions

What is the IUPAC name of hept-2-enoic acid;methyl 2-methylprop-2-enoate?
The IUPAC name of hept-2-enoic acid;methyl 2-methylprop-2-enoate (CID 87141378) is hept-2-enoic acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for hept-2-enoic acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for hept-2-enoic acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.CCCCC=CC(=O)O.
What is the InChIKey of hept-2-enoic acid;methyl 2-methylprop-2-enoate?
The InChIKey is WORFUEFOULGWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C5H8O2/c1-2-3-4-5-6-7(8)9;1-4(2)5(6)7-3/h5-6H,2-4H2,1H3,(H,8,9);1H2,2-3H3.
What are the key properties of hept-2-enoic acid;methyl 2-methylprop-2-enoate?
hept-2-enoic acid;methyl 2-methylprop-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-enoic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 87141378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).