1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one

C14H25NO — CID 138706016

IUPAC1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one
SMILESC=CCCC(=C)N(C)CC(=O)C(C)CCC
InChIInChI=1S/C14H25NO/c1-6-8-10-13(4)15(5)11-14(16)12(3)9-7-2/h6,12H,1,4,7-11H2,2-3,5H3
InChIKeyUSHWHYUCWBVYQX-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.40
Rot. Bonds9

About 1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one

1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one (PubChem CID 138706016) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one.

Molecular Properties

Compound Name1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one
PubChem CID138706016
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one
SMILESC=CCCC(=C)N(C)CC(=O)C(C)CCC
InChIInChI=1S/C14H25NO/c1-6-8-10-13(4)15(5)11-14(16)12(3)9-7-2/h6,12H,1,4,7-11H2,2-3,5H3
InChIKeyUSHWHYUCWBVYQX-UHFFFAOYSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(2-methylbutyl)hexa-1,5-dien-2-amine
CID 143366441
1-hydroxy-4-methylheptan-3-one
CID 87401678
9-amino-6-methylnon-1-en-5-one
CID 116613429
N-hexa-1,5-dien-2-yl-N-propylacetamide
CID 154931819
6-methoxynon-1-en-5-one
CID 116708016
2,5-dimethyloct-1-en-4-one
CID 115780450
(4R)-4-methylheptan-3-one
CID 12696684
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
2,3-dimethyloct-7-en-4-one
CID 114974911
ethane;N-fluoro-N-methylhexa-1,5-dien-2-amine
CID 162360697
(2R)-2-amino-N-methyl-N-pent-4-enylpentanamide
CID 103797423
2,5-dimethyloctan-4-one
CID 88817499

Frequently Asked Questions

What is the IUPAC name of 1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one?
The IUPAC name of 1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one (CID 138706016) is 1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one.
What is the SMILES notation for 1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one?
The canonical SMILES for 1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one is C=CCCC(=C)N(C)CC(=O)C(C)CCC.
What is the InChIKey of 1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one?
The InChIKey is USHWHYUCWBVYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-6-8-10-13(4)15(5)11-14(16)12(3)9-7-2/h6,12H,1,4,7-11H2,2-3,5H3.
What are the key properties of 1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one?
1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one has a molecular weight of 223.36 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hexa-1,5-dien-2-yl(methyl)amino]-3-methylhexan-2-one is sourced from PubChem (CID 138706016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).