1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone

C14H22O — CID 25111931

IUPAC1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C/C(=C\C(C)C)C(C)(C)CC1
InChIInChI=1S/C14H22O/c1-10(2)8-13-9-12(11(3)15)6-7-14(13,4)5/h8-10H,6-7H2,1-5H3/b13-8+
InChIKeyJNNZNMGCWRMLCK-MDWZMJQESA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds2

About 1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone

1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone (PubChem CID 25111931) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone
PubChem CID25111931
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C/C(=C\C(C)C)C(C)(C)CC1
InChIInChI=1S/C14H22O/c1-10(2)8-13-9-12(11(3)15)6-7-14(13,4)5/h8-10H,6-7H2,1-5H3/b13-8+
InChIKeyJNNZNMGCWRMLCK-MDWZMJQESA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone?
The IUPAC name of 1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone (CID 25111931) is 1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone?
The canonical SMILES for 1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone is CC(=O)C1=C/C(=C\C(C)C)C(C)(C)CC1.
What is the InChIKey of 1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone?
The InChIKey is JNNZNMGCWRMLCK-MDWZMJQESA-N. The full InChI is InChI=1S/C14H22O/c1-10(2)8-13-9-12(11(3)15)6-7-14(13,4)5/h8-10H,6-7H2,1-5H3/b13-8+.
What are the key properties of 1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone?
1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone has a molecular weight of 206.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-4,4-dimethyl-3-(2-methylpropylidene)cyclohexen-1-yl]ethanone is sourced from PubChem (CID 25111931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).