(2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one

C14H25NO — CID 58333057

IUPAC(2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one
SMILESC/C=C/C[C@@H](C)C(C)C1C(=O)CCCN1C
InChIInChI=1S/C14H25NO/c1-5-6-8-11(2)12(3)14-13(16)9-7-10-15(14)4/h5-6,11-12,14H,7-10H2,1-4H3/b6-5+/t11-,12?,14?/m1/s1
InChIKeyQRQIQIYKXLEWMQ-UIHJQCNBSA-N
MW223.36 g/mol
LogP2.89
Rot. Bonds4

About (2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one

(2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one (PubChem CID 58333057) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is (2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one.

Molecular Properties

Compound Name(2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one
PubChem CID58333057
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name(2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one
SMILESC/C=C/C[C@@H](C)C(C)C1C(=O)CCCN1C
InChIInChI=1S/C14H25NO/c1-5-6-8-11(2)12(3)14-13(16)9-7-10-15(14)4/h5-6,11-12,14H,7-10H2,1-4H3/b6-5+/t11-,12?,14?/m1/s1
InChIKeyQRQIQIYKXLEWMQ-UIHJQCNBSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.89
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 (2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one?
The IUPAC name of (2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one (CID 58333057) is (2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one.
What is the SMILES notation for (2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one?
The canonical SMILES for (2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one is C/C=C/C[C@@H](C)C(C)C1C(=O)CCCN1C.
What is the InChIKey of (2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one?
The InChIKey is QRQIQIYKXLEWMQ-UIHJQCNBSA-N. The full InChI is InChI=1S/C14H25NO/c1-5-6-8-11(2)12(3)14-13(16)9-7-10-15(14)4/h5-6,11-12,14H,7-10H2,1-4H3/b6-5+/t11-,12?,14?/m1/s1.
What are the key properties of (2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one?
(2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one has a molecular weight of 223.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one is sourced from PubChem (CID 58333057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).