2-cyanoprop-2-enoic acid;hexan-2-ol

C10H17NO3 — CID 175333781

IUPAC2-cyanoprop-2-enoic acid;hexan-2-ol
SMILESC=C(C#N)C(=O)O.CCCCC(C)O
InChIInChI=1S/C6H14O.C4H3NO2/c1-3-4-5-6(2)7;1-3(2-5)4(6)7/h6-7H,3-5H2,1-2H3;1H2,(H,6,7)
InChIKeyIGVRSDSYVKELDP-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.71
Rot. Bonds4

About 2-cyanoprop-2-enoic acid;hexan-2-ol

2-cyanoprop-2-enoic acid;hexan-2-ol (PubChem CID 175333781) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-cyanoprop-2-enoic acid;hexan-2-ol.

Molecular Properties

Compound Name2-cyanoprop-2-enoic acid;hexan-2-ol
PubChem CID175333781
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-cyanoprop-2-enoic acid;hexan-2-ol
SMILESC=C(C#N)C(=O)O.CCCCC(C)O
InChIInChI=1S/C6H14O.C4H3NO2/c1-3-4-5-6(2)7;1-3(2-5)4(6)7/h6-7H,3-5H2,1-2H3;1H2,(H,6,7)
InChIKeyIGVRSDSYVKELDP-UHFFFAOYSA-N
XLogP1.71
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;3-methylheptane
CID 174799306
2-methylprop-2-enoic acid;octan-2-ol
CID 174649051
benzene;hexan-2-ol
CID 174579547
bis(2-methylprop-2-enoic acid);pentane-1,1-diol
CID 87132551
hexan-2-ol;zirconium
CID 174835617
butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)
CID 86733830
2-cyanoprop-2-enoic acid;octyl nitrite
CID 174488105
hexan-2-ol;pentan-2-ol
CID 88680973
acetic acid;tridecan-2-ol
CID 71339808
acetic acid;(2R)-hexan-2-ol;hexan-2-one
CID 118050364
2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
CID 139581489
(2R)-heptan-2-ol
CID 6992611

Frequently Asked Questions

What is the IUPAC name of 2-cyanoprop-2-enoic acid;hexan-2-ol?
The IUPAC name of 2-cyanoprop-2-enoic acid;hexan-2-ol (CID 175333781) is 2-cyanoprop-2-enoic acid;hexan-2-ol.
What is the SMILES notation for 2-cyanoprop-2-enoic acid;hexan-2-ol?
The canonical SMILES for 2-cyanoprop-2-enoic acid;hexan-2-ol is C=C(C#N)C(=O)O.CCCCC(C)O.
What is the InChIKey of 2-cyanoprop-2-enoic acid;hexan-2-ol?
The InChIKey is IGVRSDSYVKELDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C4H3NO2/c1-3-4-5-6(2)7;1-3(2-5)4(6)7/h6-7H,3-5H2,1-2H3;1H2,(H,6,7).
What are the key properties of 2-cyanoprop-2-enoic acid;hexan-2-ol?
2-cyanoprop-2-enoic acid;hexan-2-ol has a molecular weight of 199.25 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoprop-2-enoic acid;hexan-2-ol is sourced from PubChem (CID 175333781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).