cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one

C14H20O — CID 101485696

IUPACcis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one
SMILESC#C/C(C)=C\C[C@@]1(C)C(=O)CCC[C@H]1C
InChIInChI=1S/C14H20O/c1-5-11(2)9-10-14(4)12(3)7-6-8-13(14)15/h1,9,12H,6-8,10H2,2-4H3/b11-9-/t12-,14-/m1/s1
InChIKeyPZJKHDOKRHPSRJ-SRHJZDPESA-N
MW204.31 g/mol
LogP3.35
Rot. Bonds2

About cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one

cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one (PubChem CID 101485696) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one
PubChem CID101485696
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Namecis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one
SMILESC#C/C(C)=C\C[C@@]1(C)C(=O)CCC[C@H]1C
InChIInChI=1S/C14H20O/c1-5-11(2)9-10-14(4)12(3)7-6-8-13(14)15/h1,9,12H,6-8,10H2,2-4H3/b11-9-/t12-,14-/m1/s1
InChIKeyPZJKHDOKRHPSRJ-SRHJZDPESA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one?
The IUPAC name of cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one (CID 101485696) is cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one?
The canonical SMILES for cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one is C#C/C(C)=C\C[C@@]1(C)C(=O)CCC[C@H]1C.
What is the InChIKey of cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one?
The InChIKey is PZJKHDOKRHPSRJ-SRHJZDPESA-N. The full InChI is InChI=1S/C14H20O/c1-5-11(2)9-10-14(4)12(3)7-6-8-13(14)15/h1,9,12H,6-8,10H2,2-4H3/b11-9-/t12-,14-/m1/s1.
What are the key properties of cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one?
cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one has a molecular weight of 204.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one is sourced from PubChem (CID 101485696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).