2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid

C16H27NO4 — CID 21335805

IUPAC2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid
SMILESCCCC(CCC(CCC(C#N)CC)C(=O)O)C(=O)OC
InChIInChI=1S/C16H27NO4/c1-4-6-14(16(20)21-3)10-9-13(15(18)19)8-7-12(5-2)11-17/h12-14H,4-10H2,1-3H3,(H,18,19)
InChIKeyJANOISSBWNQIKL-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.39
Rot. Bonds11

About 2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid

2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid (PubChem CID 21335805) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid.

Molecular Properties

Compound Name2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid
PubChem CID21335805
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid
SMILESCCCC(CCC(CCC(C#N)CC)C(=O)O)C(=O)OC
InChIInChI=1S/C16H27NO4/c1-4-6-14(16(20)21-3)10-9-13(15(18)19)8-7-12(5-2)11-17/h12-14H,4-10H2,1-3H3,(H,18,19)
InChIKeyJANOISSBWNQIKL-UHFFFAOYSA-N
XLogP3.39
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-cyanohexanoate
CID 13096120
methyl 2-(aminomethyl)pentanoate
CID 65220226
methyl 2-propyltetradecanoate
CID 174361538
methyl 6-hydroxy-2-propylhexanoate
CID 176968447
2-ethylpentanoic acid
CID 30020
2-ethylpentanoic acid
CID 158993232
2-ethylpentanenitrile;phosphoric acid;hydrate
CID 87127750
methyl 2-(cyanomethyl)butanoate
CID 15312095
cyanomethyl 2-propylpentanoate
CID 140799201
calcium;sodium;hydride;2-propylpentanoic acid
CID 174695828
disodium;hydride;hydron;bis(2-propylpentanoic acid)
CID 173312027
2-ethyl-6-propylheptanedioic acid
CID 154140899

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid?
The IUPAC name of 2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid (CID 21335805) is 2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid.
What is the SMILES notation for 2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid?
The canonical SMILES for 2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid is CCCC(CCC(CCC(C#N)CC)C(=O)O)C(=O)OC.
What is the InChIKey of 2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid?
The InChIKey is JANOISSBWNQIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-4-6-14(16(20)21-3)10-9-13(15(18)19)8-7-12(5-2)11-17/h12-14H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid?
2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid has a molecular weight of 297.39 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopentyl)-5-methoxycarbonyloctanoic acid is sourced from PubChem (CID 21335805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).