2-cyanoprop-2-enoic acid;3-methylheptane

C12H21NO2 — CID 174799306

IUPAC2-cyanoprop-2-enoic acid;3-methylheptane
SMILESC=C(C#N)C(=O)O.CCCCC(C)CC
InChIInChI=1S/C8H18.C4H3NO2/c1-4-6-7-8(3)5-2;1-3(2-5)4(6)7/h8H,4-7H2,1-3H3;1H2,(H,6,7)
InChIKeyDFTOHSLYWYLADC-UHFFFAOYSA-N
MW211.30 g/mol
LogP3.37
Rot. Bonds5

About 2-cyanoprop-2-enoic acid;3-methylheptane

2-cyanoprop-2-enoic acid;3-methylheptane (PubChem CID 174799306) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-cyanoprop-2-enoic acid;3-methylheptane.

Molecular Properties

Compound Name2-cyanoprop-2-enoic acid;3-methylheptane
PubChem CID174799306
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-cyanoprop-2-enoic acid;3-methylheptane
SMILESC=C(C#N)C(=O)O.CCCCC(C)CC
InChIInChI=1S/C8H18.C4H3NO2/c1-4-6-7-8(3)5-2;1-3(2-5)4(6)7/h8H,4-7H2,1-3H3;1H2,(H,6,7)
InChIKeyDFTOHSLYWYLADC-UHFFFAOYSA-N
XLogP3.37
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoprop-2-enoic acid;hexan-2-ol
CID 175333781
ethane;3-methylheptane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217493
6-methyl-2-methylideneoctanoic acid
CID 54361308
3-methylheptane;oxotitanium
CID 174602327
3-methylheptane;nickel
CID 158967838
butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)
CID 86733830
2-cyanoprop-2-enoic acid;octyl nitrite
CID 174488105
3-methylheptane;octane
CID 144782281
(3R,6S)-3,6-dimethyldecane
CID 170848353
calcium;hydride;3-methylheptane
CID 174879723
ethane;3-methylheptane;propan-2-imine
CID 142132474
bis(2-methylprop-2-enoic acid);pentane-1,1-diol
CID 87132551

Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enoic acid;3-methylheptane?
The IUPAC name of 2-cyanoprop-2-enoic acid;3-methylheptane (CID 174799306) is 2-cyanoprop-2-enoic acid;3-methylheptane.
What is the SMILES notation for 2-cyanoprop-2-enoic acid;3-methylheptane?
The canonical SMILES for 2-cyanoprop-2-enoic acid;3-methylheptane is C=C(C#N)C(=O)O.CCCCC(C)CC.
What is the InChIKey of 2-cyanoprop-2-enoic acid;3-methylheptane?
The InChIKey is DFTOHSLYWYLADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C4H3NO2/c1-4-6-7-8(3)5-2;1-3(2-5)4(6)7/h8H,4-7H2,1-3H3;1H2,(H,6,7).
What are the key properties of 2-cyanoprop-2-enoic acid;3-methylheptane?
2-cyanoprop-2-enoic acid;3-methylheptane has a molecular weight of 211.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-enoic acid;3-methylheptane is sourced from PubChem (CID 174799306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).