N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide

C14H21NO3 — CID 143315078

IUPACN-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide
SMILESC#CCCC(NC(=O)C(C)CCCC)C(=O)C=O
InChIInChI=1S/C14H21NO3/c1-4-6-8-11(3)14(18)15-12(9-7-5-2)13(17)10-16/h2,10-12H,4,6-9H2,1,3H3,(H,15,18)
InChIKeyZFAOITZDIZAECG-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.48
Rot. Bonds9

About N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide

N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide (PubChem CID 143315078) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide.

Molecular Properties

Compound NameN-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide
PubChem CID143315078
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC NameN-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide
SMILESC#CCCC(NC(=O)C(C)CCCC)C(=O)C=O
InChIInChI=1S/C14H21NO3/c1-4-6-8-11(3)14(18)15-12(9-7-5-2)13(17)10-16/h2,10-12H,4,6-9H2,1,3H3,(H,15,18)
InChIKeyZFAOITZDIZAECG-UHFFFAOYSA-N
XLogP1.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-propan-2-ylhexanamide
CID 19752015
ethane;methanamine;(3S)-3-methyl-2-oxoheptanal
CID 143358738
(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid
CID 87460969
N-(1,3-dihydroxypropan-2-yl)-2-methylhexanamide
CID 154697432
dodec-1-yne-5,8-diol
CID 87593549
methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate
CID 87461138
(2S)-N-propan-2-yl-2-(propan-2-ylamino)hex-5-ynamide
CID 130292098
(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 107145224
prop-2-ynyl 2-[2-(prop-2-ynoxycarbonylamino)hexanoylamino]hexanoate
CID 91724813
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
methyl (3S)-3-(2-methylnonanoylamino)pent-4-ynoate
CID 135200384
2-methyl-N-prop-2-ynylpentanamide
CID 60707067

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide?
The IUPAC name of N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide (CID 143315078) is N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide.
What is the SMILES notation for N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide?
The canonical SMILES for N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide is C#CCCC(NC(=O)C(C)CCCC)C(=O)C=O.
What is the InChIKey of N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide?
The InChIKey is ZFAOITZDIZAECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-6-8-11(3)14(18)15-12(9-7-5-2)13(17)10-16/h2,10-12H,4,6-9H2,1,3H3,(H,15,18).
What are the key properties of N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide?
N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide has a molecular weight of 251.33 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide is sourced from PubChem (CID 143315078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).