N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane

C16H29NO — CID 143855296

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane
SMILESCC.CC(C(=O)NCC1=CCCC=C1)C(C)(C)C
InChIInChI=1S/C14H23NO.C2H6/c1-11(14(2,3)4)13(16)15-10-12-8-6-5-7-9-12;1-2/h6,8-9,11H,5,7,10H2,1-4H3,(H,15,16);1-2H3
InChIKeyBDGSBQMLXNNRLI-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.09
Rot. Bonds3

About N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane

N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane (PubChem CID 143855296) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane
PubChem CID143855296
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane
SMILESCC.CC(C(=O)NCC1=CCCC=C1)C(C)(C)C
InChIInChI=1S/C14H23NO.C2H6/c1-11(14(2,3)4)13(16)15-10-12-8-6-5-7-9-12;1-2/h6,8-9,11H,5,7,10H2,1-4H3,(H,15,16);1-2H3
InChIKeyBDGSBQMLXNNRLI-UHFFFAOYSA-N
XLogP4.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane (CID 143855296) is N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane is CC.CC(C(=O)NCC1=CCCC=C1)C(C)(C)C.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane?
The InChIKey is BDGSBQMLXNNRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO.C2H6/c1-11(14(2,3)4)13(16)15-10-12-8-6-5-7-9-12;1-2/h6,8-9,11H,5,7,10H2,1-4H3,(H,15,16);1-2H3.
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane?
N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane has a molecular weight of 251.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3,3-trimethylbutanamide;ethane is sourced from PubChem (CID 143855296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).