(5S)-5-tert-butyloxepan-2-one

C10H18O2 — CID 13139227

IUPAC(5S)-5-tert-butyloxepan-2-one
SMILESCC(C)(C)[C@@H]1CCOC(=O)CC1
InChIInChI=1S/C10H18O2/c1-10(2,3)8-4-5-9(11)12-7-6-8/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyXFKCBMHHCWKGMQ-QMMMGPOBSA-N
MW170.25 g/mol
LogP2.38
Rot. Bonds

About (5S)-5-tert-butyloxepan-2-one

(5S)-5-tert-butyloxepan-2-one (PubChem CID 13139227) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (5S)-5-tert-butyloxepan-2-one.

Molecular Properties

Compound Name(5S)-5-tert-butyloxepan-2-one
PubChem CID13139227
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(5S)-5-tert-butyloxepan-2-one
SMILESCC(C)(C)[C@@H]1CCOC(=O)CC1
InChIInChI=1S/C10H18O2/c1-10(2,3)8-4-5-9(11)12-7-6-8/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyXFKCBMHHCWKGMQ-QMMMGPOBSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyloxepan-2-one?
The IUPAC name of (5S)-5-tert-butyloxepan-2-one (CID 13139227) is (5S)-5-tert-butyloxepan-2-one.
What is the SMILES notation for (5S)-5-tert-butyloxepan-2-one?
The canonical SMILES for (5S)-5-tert-butyloxepan-2-one is CC(C)(C)[C@@H]1CCOC(=O)CC1.
What is the InChIKey of (5S)-5-tert-butyloxepan-2-one?
The InChIKey is XFKCBMHHCWKGMQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18O2/c1-10(2,3)8-4-5-9(11)12-7-6-8/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of (5S)-5-tert-butyloxepan-2-one?
(5S)-5-tert-butyloxepan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyloxepan-2-one is sourced from PubChem (CID 13139227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).