4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one

C16H31NO — CID 99809665

IUPAC4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one
SMILESCC(C)[C@H]1CCCN(C(=O)CCC(C)(C)C)CC1
InChIInChI=1S/C16H31NO/c1-13(2)14-7-6-11-17(12-9-14)15(18)8-10-16(3,4)5/h13-14H,6-12H2,1-5H3/t14-/m0/s1
InChIKeyQBMOOTWRMVUUGJ-AWEZNQCLSA-N
MW253.43 g/mol
LogP4.10
Rot. Bonds3

About 4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one

4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one (PubChem CID 99809665) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one
PubChem CID99809665
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one
SMILESCC(C)[C@H]1CCCN(C(=O)CCC(C)(C)C)CC1
InChIInChI=1S/C16H31NO/c1-13(2)14-7-6-11-17(12-9-14)15(18)8-10-16(3,4)5/h13-14H,6-12H2,1-5H3/t14-/m0/s1
InChIKeyQBMOOTWRMVUUGJ-AWEZNQCLSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one?
The IUPAC name of 4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one (CID 99809665) is 4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one.
What is the SMILES notation for 4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one?
The canonical SMILES for 4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one is CC(C)[C@H]1CCCN(C(=O)CCC(C)(C)C)CC1.
What is the InChIKey of 4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one?
The InChIKey is QBMOOTWRMVUUGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31NO/c1-13(2)14-7-6-11-17(12-9-14)15(18)8-10-16(3,4)5/h13-14H,6-12H2,1-5H3/t14-/m0/s1.
What are the key properties of 4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one?
4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one has a molecular weight of 253.43 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[(4S)-4-propan-2-ylazepan-1-yl]pentan-1-one is sourced from PubChem (CID 99809665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).