(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid

C14H17NO3 — CID 125486430

IUPAC(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid
SMILESCCC/C(C#C[C@](C)(O)C1(C#N)CC1)=C/C(=O)O
InChIInChI=1S/C14H17NO3/c1-3-4-11(9-12(16)17)5-6-13(2,18)14(10-15)7-8-14/h9,18H,3-4,7-8H2,1-2H3,(H,16,17)/b11-9-/t13-/m0/s1
InChIKeyFPRNKLXUZJHXPP-FUWURINLSA-N
MW247.29 g/mol
LogP1.86
Rot. Bonds4

About (Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid

(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid (PubChem CID 125486430) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid.

Molecular Properties

Compound Name(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid
PubChem CID125486430
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid
SMILESCCC/C(C#C[C@](C)(O)C1(C#N)CC1)=C/C(=O)O
InChIInChI=1S/C14H17NO3/c1-3-4-11(9-12(16)17)5-6-13(2,18)14(10-15)7-8-14/h9,18H,3-4,7-8H2,1-2H3,(H,16,17)/b11-9-/t13-/m0/s1
InChIKeyFPRNKLXUZJHXPP-FUWURINLSA-N
XLogP1.86
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid
CID 125486405
(Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid
CID 125487160
(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide
CID 125486504
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid
CID 125486812
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid
CID 125486971
2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid
CID 125468513
(2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid
CID 125484905
(Z)-3-hydroxyhex-2-enoic acid
CID 54724955
1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile
CID 125472365
1-(1-cyclopropyl-1-hydroxyethyl)-4-propylcyclohexane-1-carbonitrile
CID 79130626
4-butanoyloxy-3,4-dimethylpent-2-enoic acid
CID 54542572
2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide
CID 125467601

Frequently Asked Questions

What is the IUPAC name of (Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid?
The IUPAC name of (Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid (CID 125486430) is (Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid.
What is the SMILES notation for (Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid?
The canonical SMILES for (Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid is CCC/C(C#C[C@](C)(O)C1(C#N)CC1)=C/C(=O)O.
What is the InChIKey of (Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid?
The InChIKey is FPRNKLXUZJHXPP-FUWURINLSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-11(9-12(16)17)5-6-13(2,18)14(10-15)7-8-14/h9,18H,3-4,7-8H2,1-2H3,(H,16,17)/b11-9-/t13-/m0/s1.
What are the key properties of (Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid?
(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid is sourced from PubChem (CID 125486430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).