hept-1-ene;2-methylprop-2-enoic acid

C11H20O2 — CID 158713562

IUPAChept-1-ene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CCCCCC
InChIInChI=1S/C7H14.C4H6O2/c1-3-5-7-6-4-2;1-3(2)4(5)6/h3H,1,4-7H2,2H3;1H2,2H3,(H,5,6)
InChIKeyIJAJHNVEMKGRKA-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.40
Rot. Bonds5

About hept-1-ene;2-methylprop-2-enoic acid

hept-1-ene;2-methylprop-2-enoic acid (PubChem CID 158713562) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hept-1-ene;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namehept-1-ene;2-methylprop-2-enoic acid
PubChem CID158713562
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehept-1-ene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CCCCCC
InChIInChI=1S/C7H14.C4H6O2/c1-3-5-7-6-4-2;1-3(2)4(5)6/h3H,1,4-7H2,2H3;1H2,2H3,(H,5,6)
InChIKeyIJAJHNVEMKGRKA-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze hept-1-ene;2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;oct-1-ene
CID 159976970
acetic acid;octadec-1-ene;zinc
CID 175392389
2-methylprop-2-enoic acid;octacosane
CID 158715869
acetic acid;(8Z)-tetradeca-1,8-diene
CID 175396356
dec-4-ene;2-methylprop-2-enoic acid
CID 175689072
acetic acid;ethene;hex-1-ene
CID 174309563
dec-1-ene;dec-9-enoic acid
CID 87497067
octadeca-1,17-diene;tetradec-1-ene
CID 173070986
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514
octadec-1-ene;tetradec-1-ene
CID 158470925
octadecane;octadec-1-ene
CID 162018238

Frequently Asked Questions

What is the IUPAC name of hept-1-ene;2-methylprop-2-enoic acid?
The IUPAC name of hept-1-ene;2-methylprop-2-enoic acid (CID 158713562) is hept-1-ene;2-methylprop-2-enoic acid.
What is the SMILES notation for hept-1-ene;2-methylprop-2-enoic acid?
The canonical SMILES for hept-1-ene;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CCCCCC.
What is the InChIKey of hept-1-ene;2-methylprop-2-enoic acid?
The InChIKey is IJAJHNVEMKGRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C4H6O2/c1-3-5-7-6-4-2;1-3(2)4(5)6/h3H,1,4-7H2,2H3;1H2,2H3,(H,5,6).
What are the key properties of hept-1-ene;2-methylprop-2-enoic acid?
hept-1-ene;2-methylprop-2-enoic acid has a molecular weight of 184.28 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-ene;2-methylprop-2-enoic acid is sourced from PubChem (CID 158713562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).