2-cyano-7-formyloxyhept-5-enoic acid;methane

C13H27NO4 — CID 158919627

IUPAC2-cyano-7-formyloxyhept-5-enoic acid;methane
SMILESC.C.C.C.N#CC(CCC=CCOC=O)C(=O)O
InChIInChI=1S/C9H11NO4.4CH4/c10-6-8(9(12)13)4-2-1-3-5-14-7-11;;;;/h1,3,7-8H,2,4-5H2,(H,12,13);4*1H4
InChIKeyJHRBZGQZVFAEON-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.26
Rot. Bonds7

About 2-cyano-7-formyloxyhept-5-enoic acid;methane

2-cyano-7-formyloxyhept-5-enoic acid;methane (PubChem CID 158919627) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-cyano-7-formyloxyhept-5-enoic acid;methane.

Molecular Properties

Compound Name2-cyano-7-formyloxyhept-5-enoic acid;methane
PubChem CID158919627
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name2-cyano-7-formyloxyhept-5-enoic acid;methane
SMILESC.C.C.C.N#CC(CCC=CCOC=O)C(=O)O
InChIInChI=1S/C9H11NO4.4CH4/c10-6-8(9(12)13)4-2-1-3-5-14-7-11;;;;/h1,3,7-8H,2,4-5H2,(H,12,13);4*1H4
InChIKeyJHRBZGQZVFAEON-UHFFFAOYSA-N
XLogP3.26
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,9-dicyanodecanedioic acid
CID 88775041
(E)-5-formyloxypent-3-enoic acid
CID 55302724
ethyl 2-cyano-5-oxopentanoate
CID 15888400
2-cyanoheptadecanoic acid
CID 87316675
2-cyanononadecanoic acid
CID 87316687
2-cyano-5-(2-methoxyethoxy)pentanoic acid
CID 163536414
azane;2-cyanoundecanoic acid
CID 174447184
methyl (E)-6-acetyloxy-2-cyanohex-4-enoate
CID 102440535
5-[bis(2-hydroxyethyl)amino]-2-cyanopentanoic acid
CID 175180977
2-cyanobutanedioic acid;prop-1-ene
CID 87687886
2-cyano-4,4-dimethylpentanoic acid
CID 14883541
2-cyano-3-(methylamino)propanoic acid
CID 83694217

Frequently Asked Questions

What is the IUPAC name of 2-cyano-7-formyloxyhept-5-enoic acid;methane?
The IUPAC name of 2-cyano-7-formyloxyhept-5-enoic acid;methane (CID 158919627) is 2-cyano-7-formyloxyhept-5-enoic acid;methane.
What is the SMILES notation for 2-cyano-7-formyloxyhept-5-enoic acid;methane?
The canonical SMILES for 2-cyano-7-formyloxyhept-5-enoic acid;methane is C.C.C.C.N#CC(CCC=CCOC=O)C(=O)O.
What is the InChIKey of 2-cyano-7-formyloxyhept-5-enoic acid;methane?
The InChIKey is JHRBZGQZVFAEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4.4CH4/c10-6-8(9(12)13)4-2-1-3-5-14-7-11;;;;/h1,3,7-8H,2,4-5H2,(H,12,13);4*1H4.
What are the key properties of 2-cyano-7-formyloxyhept-5-enoic acid;methane?
2-cyano-7-formyloxyhept-5-enoic acid;methane has a molecular weight of 261.36 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-7-formyloxyhept-5-enoic acid;methane is sourced from PubChem (CID 158919627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).