5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane

C16H31NO2 — CID 144633016

IUPAC5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane
SMILESC/C=C(\C)C1CCN(CCCCC(=O)O)CC1.CC
InChIInChI=1S/C14H25NO2.C2H6/c1-3-12(2)13-7-10-15(11-8-13)9-5-4-6-14(16)17;1-2/h3,13H,4-11H2,1-2H3,(H,16,17);1-2H3/b12-3+;
InChIKeyZXHKLFGSXJEZFH-QXKVDVGOSA-N
MW269.43 g/mol
LogP3.95
Rot. Bonds6

About 5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane

5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane (PubChem CID 144633016) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane.

Molecular Properties

Compound Name5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane
PubChem CID144633016
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane
SMILESC/C=C(\C)C1CCN(CCCCC(=O)O)CC1.CC
InChIInChI=1S/C14H25NO2.C2H6/c1-3-12(2)13-7-10-15(11-8-13)9-5-4-6-14(16)17;1-2/h3,13H,4-11H2,1-2H3,(H,16,17);1-2H3/b12-3+;
InChIKeyZXHKLFGSXJEZFH-QXKVDVGOSA-N
XLogP3.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane?
The IUPAC name of 5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane (CID 144633016) is 5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane.
What is the SMILES notation for 5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane?
The canonical SMILES for 5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane is C/C=C(\C)C1CCN(CCCCC(=O)O)CC1.CC.
What is the InChIKey of 5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane?
The InChIKey is ZXHKLFGSXJEZFH-QXKVDVGOSA-N. The full InChI is InChI=1S/C14H25NO2.C2H6/c1-3-12(2)13-7-10-15(11-8-13)9-5-4-6-14(16)17;1-2/h3,13H,4-11H2,1-2H3,(H,16,17);1-2H3/b12-3+;.
What are the key properties of 5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane?
5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane has a molecular weight of 269.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-but-2-en-2-yl]piperidin-1-yl]pentanoic acid;ethane is sourced from PubChem (CID 144633016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).