butan-1-amine;2-methylhex-1-en-3-one

C11H23NO — CID 143745185

IUPACbutan-1-amine;2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CCC.CCCCN
InChIInChI=1S/C7H12O.C4H11N/c1-4-5-7(8)6(2)3;1-2-3-4-5/h2,4-5H2,1,3H3;2-5H2,1H3
InChIKeyYGJTWXSWJIOOHV-UHFFFAOYSA-N
MW185.31 g/mol
LogP2.68
Rot. Bonds5

About butan-1-amine;2-methylhex-1-en-3-one

butan-1-amine;2-methylhex-1-en-3-one (PubChem CID 143745185) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is butan-1-amine;2-methylhex-1-en-3-one.

Molecular Properties

Compound Namebutan-1-amine;2-methylhex-1-en-3-one
PubChem CID143745185
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Namebutan-1-amine;2-methylhex-1-en-3-one
SMILESC=C(C)C(=O)CCC.CCCCN
InChIInChI=1S/C7H12O.C4H11N/c1-4-5-7(8)6(2)3;1-2-3-4-5/h2,4-5H2,1,3H3;2-5H2,1H3
InChIKeyYGJTWXSWJIOOHV-UHFFFAOYSA-N
XLogP2.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyloct-1-en-3-one
CID 12585814
2-methyltridec-1-en-3-one
CID 91110358
2-methylhentriacont-1-en-3-one
CID 153436335
2-methylnonadec-1-en-3-one
CID 150628128
ethane;2-methyldodec-1-en-3-one
CID 143443601
heptane;2-methylpent-1-en-3-one
CID 142189704
butan-1-amine;prop-2-enoate
CID 21324935
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CID 170015933
hexadecan-1-amine;propan-2-one
CID 175396285
butan-1-amine;ethyl 2-methylprop-2-enoate;isocyanic acid
CID 172803664
acetic acid;hexan-1-amine
CID 174564294
acetic acid;hexacosan-1-amine
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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;2-methylhex-1-en-3-one?
The IUPAC name of butan-1-amine;2-methylhex-1-en-3-one (CID 143745185) is butan-1-amine;2-methylhex-1-en-3-one.
What is the SMILES notation for butan-1-amine;2-methylhex-1-en-3-one?
The canonical SMILES for butan-1-amine;2-methylhex-1-en-3-one is C=C(C)C(=O)CCC.CCCCN.
What is the InChIKey of butan-1-amine;2-methylhex-1-en-3-one?
The InChIKey is YGJTWXSWJIOOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C4H11N/c1-4-5-7(8)6(2)3;1-2-3-4-5/h2,4-5H2,1,3H3;2-5H2,1H3.
What are the key properties of butan-1-amine;2-methylhex-1-en-3-one?
butan-1-amine;2-methylhex-1-en-3-one has a molecular weight of 185.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;2-methylhex-1-en-3-one is sourced from PubChem (CID 143745185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).