(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid

C14H17NO3 — CID 125486812

IUPAC(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid
SMILESC/C(C#C[C@@](C)(O)C1(C#N)CCC1)=C(\C)C(=O)O
InChIInChI=1S/C14H17NO3/c1-10(11(2)12(16)17)5-8-13(3,18)14(9-15)6-4-7-14/h18H,4,6-7H2,1-3H3,(H,16,17)/b11-10-/t13-/m1/s1
InChIKeyQGLCBTWDKHCJAS-BSYHEUMXSA-N
MW247.29 g/mol
LogP1.86
Rot. Bonds2

About (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid

(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid (PubChem CID 125486812) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid.

Molecular Properties

Compound Name(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid
PubChem CID125486812
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid
SMILESC/C(C#C[C@@](C)(O)C1(C#N)CCC1)=C(\C)C(=O)O
InChIInChI=1S/C14H17NO3/c1-10(11(2)12(16)17)5-8-13(3,18)14(9-15)6-4-7-14/h18H,4,6-7H2,1-3H3,(H,16,17)/b11-10-/t13-/m1/s1
InChIKeyQGLCBTWDKHCJAS-BSYHEUMXSA-N
XLogP1.86
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid?
The IUPAC name of (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid (CID 125486812) is (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid.
What is the SMILES notation for (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid?
The canonical SMILES for (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid is C/C(C#C[C@@](C)(O)C1(C#N)CCC1)=C(\C)C(=O)O.
What is the InChIKey of (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid?
The InChIKey is QGLCBTWDKHCJAS-BSYHEUMXSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(11(2)12(16)17)5-8-13(3,18)14(9-15)6-4-7-14/h18H,4,6-7H2,1-3H3,(H,16,17)/b11-10-/t13-/m1/s1.
What are the key properties of (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid?
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid is sourced from PubChem (CID 125486812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).