cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one

C12H22O — CID 121421968

IUPACcis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one
SMILESCC(C)[C@H]1CCC(=O)C[C@H]1C(C)C
InChIInChI=1S/C12H22O/c1-8(2)11-6-5-10(13)7-12(11)9(3)4/h8-9,11-12H,5-7H2,1-4H3/t11-,12+/m1/s1
InChIKeyUIBHLNNPWRIMGQ-NEPJUHHUSA-N
MW182.31 g/mol
LogP3.28
Rot. Bonds2

About cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one

cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one (PubChem CID 121421968) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one
PubChem CID121421968
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Namecis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one
SMILESCC(C)[C@H]1CCC(=O)C[C@H]1C(C)C
InChIInChI=1S/C12H22O/c1-8(2)11-6-5-10(13)7-12(11)9(3)4/h8-9,11-12H,5-7H2,1-4H3/t11-,12+/m1/s1
InChIKeyUIBHLNNPWRIMGQ-NEPJUHHUSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one?
The IUPAC name of cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one (CID 121421968) is cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one.
What is the SMILES notation for cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one?
The canonical SMILES for cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one is CC(C)[C@H]1CCC(=O)C[C@H]1C(C)C.
What is the InChIKey of cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one?
The InChIKey is UIBHLNNPWRIMGQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H22O/c1-8(2)11-6-5-10(13)7-12(11)9(3)4/h8-9,11-12H,5-7H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one?
cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one has a molecular weight of 182.31 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 121421968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).