cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one

C18H30O — CID 11242479

IUPACcis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
SMILESCC(C)=CC[C@@H]1C[C@H](CC=C(C)C)C(C)(C)CC1=O
InChIInChI=1S/C18H30O/c1-13(2)7-9-15-11-16(10-8-14(3)4)18(5,6)12-17(15)19/h7-8,15-16H,9-12H2,1-6H3/t15-,16+/m1/s1
InChIKeyUDULCCFKOKULAC-CVEARBPZSA-N
MW262.44 g/mol
LogP5.32
Rot. Bonds4

About cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one

cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one (PubChem CID 11242479) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
PubChem CID11242479
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Namecis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
SMILESCC(C)=CC[C@@H]1C[C@H](CC=C(C)C)C(C)(C)CC1=O
InChIInChI=1S/C18H30O/c1-13(2)7-9-15-11-16(10-8-14(3)4)18(5,6)12-17(15)19/h7-8,15-16H,9-12H2,1-6H3/t15-,16+/m1/s1
InChIKeyUDULCCFKOKULAC-CVEARBPZSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one?
The IUPAC name of cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one (CID 11242479) is cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one?
The canonical SMILES for cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one is CC(C)=CC[C@@H]1C[C@H](CC=C(C)C)C(C)(C)CC1=O.
What is the InChIKey of cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one?
The InChIKey is UDULCCFKOKULAC-CVEARBPZSA-N. The full InChI is InChI=1S/C18H30O/c1-13(2)7-9-15-11-16(10-8-14(3)4)18(5,6)12-17(15)19/h7-8,15-16H,9-12H2,1-6H3/t15-,16+/m1/s1.
What are the key properties of cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one?
cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one has a molecular weight of 262.44 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one is sourced from PubChem (CID 11242479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).