1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one

C14H22O — CID 90967090

IUPAC1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one
SMILESCCC(=O)C=C[C@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/t13-/m0/s1
InChIKeyVPKMGDRERYMTJX-ZDUSSCGKSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds3

About 1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one

1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one (PubChem CID 90967090) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one.

Molecular Properties

Compound Name1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one
PubChem CID90967090
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one
SMILESCCC(=O)C=C[C@H]1C(C)=CCCC1(C)C
InChIInChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/t13-/m0/s1
InChIKeyVPKMGDRERYMTJX-ZDUSSCGKSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one?
The IUPAC name of 1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one (CID 90967090) is 1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one.
What is the SMILES notation for 1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one?
The canonical SMILES for 1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one is CCC(=O)C=C[C@H]1C(C)=CCCC1(C)C.
What is the InChIKey of 1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one?
The InChIKey is VPKMGDRERYMTJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one?
1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one has a molecular weight of 206.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one is sourced from PubChem (CID 90967090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).