(Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid

C15H19NO3 — CID 125487160

IUPAC(Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid
SMILESCC/C(C#C[C@](O)(C(C)C)C1(C#N)CC1)=C/C(=O)O
InChIInChI=1S/C15H19NO3/c1-4-12(9-13(17)18)5-6-15(19,11(2)3)14(10-16)7-8-14/h9,11,19H,4,7-8H2,1-3H3,(H,17,18)/b12-9-/t15-/m0/s1
InChIKeyQYAIGKAYXDHQPQ-LMRWQKIVSA-N
MW261.32 g/mol
LogP2.10
Rot. Bonds4

About (Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid

(Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid (PubChem CID 125487160) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid.

Molecular Properties

Compound Name(Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid
PubChem CID125487160
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid
SMILESCC/C(C#C[C@](O)(C(C)C)C1(C#N)CC1)=C/C(=O)O
InChIInChI=1S/C15H19NO3/c1-4-12(9-13(17)18)5-6-15(19,11(2)3)14(10-16)7-8-14/h9,11,19H,4,7-8H2,1-3H3,(H,17,18)/b12-9-/t15-/m0/s1
InChIKeyQYAIGKAYXDHQPQ-LMRWQKIVSA-N
XLogP2.10
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.10
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'}

Analyze (Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic 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

(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid
CID 125486430
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid
CID 125486405
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid
CID 125486971
4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid
CID 125468780
2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid
CID 125468469
(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide
CID 125486504
3-(2-hydroxy-1-methoxy-3-methylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338391
(E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide
CID 125486503
2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid
CID 125468374
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid
CID 125486812
1-(2-hydroxy-3-methylpentan-2-yl)cyclopentane-1-carbonitrile
CID 79130650
3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile
CID 125490016

Frequently Asked Questions

What is the IUPAC name of (Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid?
The IUPAC name of (Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid (CID 125487160) is (Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid.
What is the SMILES notation for (Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid?
The canonical SMILES for (Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid is CC/C(C#C[C@](O)(C(C)C)C1(C#N)CC1)=C/C(=O)O.
What is the InChIKey of (Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid?
The InChIKey is QYAIGKAYXDHQPQ-LMRWQKIVSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-12(9-13(17)18)5-6-15(19,11(2)3)14(10-16)7-8-14/h9,11,19H,4,7-8H2,1-3H3,(H,17,18)/b12-9-/t15-/m0/s1.
What are the key properties of (Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid?
(Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid is sourced from PubChem (CID 125487160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).