4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid

C18H29NO2 — CID 123806667

IUPAC4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid
SMILESC=C(C=CC(=C)CC1CCN(CCCC(=O)O)CC1)CC
InChIInChI=1S/C18H29NO2/c1-4-15(2)7-8-16(3)14-17-9-12-19(13-10-17)11-5-6-18(20)21/h7-8,17H,2-6,9-14H2,1H3,(H,20,21)
InChIKeyLTZYBXWWNSAKFW-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.03
Rot. Bonds9

About 4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid

4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid (PubChem CID 123806667) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid
PubChem CID123806667
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid
SMILESC=C(C=CC(=C)CC1CCN(CCCC(=O)O)CC1)CC
InChIInChI=1S/C18H29NO2/c1-4-15(2)7-8-16(3)14-17-9-12-19(13-10-17)11-5-6-18(20)21/h7-8,17H,2-6,9-14H2,1H3,(H,20,21)
InChIKeyLTZYBXWWNSAKFW-UHFFFAOYSA-N
XLogP4.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid (CID 123806667) is 4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid is C=C(C=CC(=C)CC1CCN(CCCC(=O)O)CC1)CC.
What is the InChIKey of 4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid?
The InChIKey is LTZYBXWWNSAKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-15(2)7-8-16(3)14-17-9-12-19(13-10-17)11-5-6-18(20)21/h7-8,17H,2-6,9-14H2,1H3,(H,20,21).
What are the key properties of 4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid?
4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid has a molecular weight of 291.44 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylidenehept-3-enyl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 123806667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).