1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one

C16H29NO — CID 176977078

IUPAC1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)[C@@]1(CCC)CCCN(CCC)C1
InChIInChI=1S/C16H29NO/c1-5-8-16(15(18)12-14(3)4)9-7-11-17(13-16)10-6-2/h3,5-13H2,1-2,4H3/t16-/m0/s1
InChIKeyREVIKSUQQCHOBI-INIZCTEOSA-N
MW251.41 g/mol
LogP3.81
Rot. Bonds7

About 1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one

1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one (PubChem CID 176977078) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one
PubChem CID176977078
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)[C@@]1(CCC)CCCN(CCC)C1
InChIInChI=1S/C16H29NO/c1-5-8-16(15(18)12-14(3)4)9-7-11-17(13-16)10-6-2/h3,5-13H2,1-2,4H3/t16-/m0/s1
InChIKeyREVIKSUQQCHOBI-INIZCTEOSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one?
The IUPAC name of 1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one (CID 176977078) is 1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one?
The canonical SMILES for 1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one is C=C(C)CC(=O)[C@@]1(CCC)CCCN(CCC)C1.
What is the InChIKey of 1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one?
The InChIKey is REVIKSUQQCHOBI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H29NO/c1-5-8-16(15(18)12-14(3)4)9-7-11-17(13-16)10-6-2/h3,5-13H2,1-2,4H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one?
1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,3-dipropylpiperidin-3-yl]-3-methylbut-3-en-1-one is sourced from PubChem (CID 176977078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).