7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid

C23H39NO4 — CID 67951864

IUPAC7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
SMILESCCC1(C(O)CCCC2[C@@H](CCCCCCC(=O)O)C(C#N)C[C@H]2O)CCC1
InChIInChI=1S/C23H39NO4/c1-2-23(13-8-14-23)21(26)11-7-10-19-18(17(16-24)15-20(19)25)9-5-3-4-6-12-22(27)28/h17-21,25-26H,2-15H2,1H3,(H,27,28)/t17?,18-,19?,20+,21?/m0/s1
InChIKeyVDLVHBBVQXXADH-FTTSTGDASA-N
MW393.57 g/mol
LogP4.66
Rot. Bonds13

About 7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid

7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid (PubChem CID 67951864) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is 7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
PubChem CID67951864
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid
SMILESCCC1(C(O)CCCC2[C@@H](CCCCCCC(=O)O)C(C#N)C[C@H]2O)CCC1
InChIInChI=1S/C23H39NO4/c1-2-23(13-8-14-23)21(26)11-7-10-19-18(17(16-24)15-20(19)25)9-5-3-4-6-12-22(27)28/h17-21,25-26H,2-15H2,1H3,(H,27,28)/t17?,18-,19?,20+,21?/m0/s1
InChIKeyVDLVHBBVQXXADH-FTTSTGDASA-N
XLogP4.66
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid (CID 67951864) is 7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid is CCC1(C(O)CCCC2[C@@H](CCCCCCC(=O)O)C(C#N)C[C@H]2O)CCC1.
What is the InChIKey of 7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid?
The InChIKey is VDLVHBBVQXXADH-FTTSTGDASA-N. The full InChI is InChI=1S/C23H39NO4/c1-2-23(13-8-14-23)21(26)11-7-10-19-18(17(16-24)15-20(19)25)9-5-3-4-6-12-22(27)28/h17-21,25-26H,2-15H2,1H3,(H,27,28)/t17?,18-,19?,20+,21?/m0/s1.
What are the key properties of 7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid?
7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid has a molecular weight of 393.57 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,3R)-5-cyano-2-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]-3-hydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 67951864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).