1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one

C21H34O — CID 139957728

IUPAC1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one
SMILESCC1C=CCC(C)(C)C1CC(=O)CC1C(C)C=CCC1(C)C
InChIInChI=1S/C21H34O/c1-15-9-7-11-20(3,4)18(15)13-17(22)14-19-16(2)10-8-12-21(19,5)6/h7-10,15-16,18-19H,11-14H2,1-6H3
InChIKeyMPVJLCYQZWFEAL-UHFFFAOYSA-N
MW302.50 g/mol
LogP5.81
Rot. Bonds4

About 1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one

1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one (PubChem CID 139957728) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one
PubChem CID139957728
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one
SMILESCC1C=CCC(C)(C)C1CC(=O)CC1C(C)C=CCC1(C)C
InChIInChI=1S/C21H34O/c1-15-9-7-11-20(3,4)18(15)13-17(22)14-19-16(2)10-8-12-21(19,5)6/h7-10,15-16,18-19H,11-14H2,1-6H3
InChIKeyMPVJLCYQZWFEAL-UHFFFAOYSA-N
XLogP5.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.81
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 1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one?
The IUPAC name of 1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one (CID 139957728) is 1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one.
What is the SMILES notation for 1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one?
The canonical SMILES for 1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one is CC1C=CCC(C)(C)C1CC(=O)CC1C(C)C=CCC1(C)C.
What is the InChIKey of 1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one?
The InChIKey is MPVJLCYQZWFEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O/c1-15-9-7-11-20(3,4)18(15)13-17(22)14-19-16(2)10-8-12-21(19,5)6/h7-10,15-16,18-19H,11-14H2,1-6H3.
What are the key properties of 1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one?
1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one has a molecular weight of 302.50 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6,6-trimethylcyclohex-3-en-1-yl)propan-2-one is sourced from PubChem (CID 139957728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).