2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C16H29NO3 — CID 5045065

IUPAC2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)N(C(=O)C1CCCCC1C(=O)O)C(C)CC
InChIInChI=1S/C16H29NO3/c1-5-11(3)17(12(4)6-2)15(18)13-9-7-8-10-14(13)16(19)20/h11-14H,5-10H2,1-4H3,(H,19,20)
InChIKeyKQIXAYGARCDYHC-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.30
Rot. Bonds6

About 2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 5045065) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID5045065
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)N(C(=O)C1CCCCC1C(=O)O)C(C)CC
InChIInChI=1S/C16H29NO3/c1-5-11(3)17(12(4)6-2)15(18)13-9-7-8-10-14(13)16(19)20/h11-14H,5-10H2,1-4H3,(H,19,20)
InChIKeyKQIXAYGARCDYHC-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 5045065) is 2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is CCC(C)N(C(=O)C1CCCCC1C(=O)O)C(C)CC.
What is the InChIKey of 2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KQIXAYGARCDYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-11(3)17(12(4)6-2)15(18)13-9-7-8-10-14(13)16(19)20/h11-14H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 5045065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).