(E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one

C13H22O2 — CID 7061404

IUPAC(E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one
SMILESCC/C=C/C(=O)[C@]1(C)CCCC(C)(C)O1
InChIInChI=1S/C13H22O2/c1-5-6-8-11(14)13(4)10-7-9-12(2,3)15-13/h6,8H,5,7,9-10H2,1-4H3/b8-6+/t13-/m0/s1
InChIKeyJWYPBYFAKBZGAM-CFNZNRNTSA-N
MW210.32 g/mol
LogP3.26
Rot. Bonds3

About (E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one

(E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one (PubChem CID 7061404) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one
PubChem CID7061404
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one
SMILESCC/C=C/C(=O)[C@]1(C)CCCC(C)(C)O1
InChIInChI=1S/C13H22O2/c1-5-6-8-11(14)13(4)10-7-9-12(2,3)15-13/h6,8H,5,7,9-10H2,1-4H3/b8-6+/t13-/m0/s1
InChIKeyJWYPBYFAKBZGAM-CFNZNRNTSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S-(R*,R*))-dihydro-2,2,6-trimethyl-6-(4-methyl-3-cyclohexen-1-yl)-2H-pyran-3(4H)-one
CID 91700388
2,2,6-Trimethyl-6-(4-methylcyclohex-3-en-1-yl)oxan-3-one
CID 90807
2,2-Dimethyl-3-oxaspiro[5.5]undec-7-EN-9-one
CID 2836707
2-Hex-5-enyl-2,5-dimethylfuran-3-one
CID 145994768
[1-[(E)-but-2-enoyl]cyclohexyl] acetate
CID 121009874
1-(2,6,6-Trimethyloxan-2-yl)pent-3-en-2-one
CID 70562054
5-But-3-enylidene-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one
CID 139981183
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione
CID 170254418
2,5-Diethyl-5-pentoxycyclohex-2-ene-1,4-dione
CID 174842943
(6R)-4,4-dimethyl-3-oxaspiro[5.5]undec-10-en-9-one
CID 843829
(S)-2,2-dimethyl-3-oxaspiro[5.5]undec-7-en-9-one
CID 2288420
1-(2,6,6-Trimethyloxan-2-yl)pent-2-en-1-one
CID 2832772

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one (CID 7061404) is (E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one is CC/C=C/C(=O)[C@]1(C)CCCC(C)(C)O1.
What is the InChIKey of (E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one?
The InChIKey is JWYPBYFAKBZGAM-CFNZNRNTSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-6-8-11(14)13(4)10-7-9-12(2,3)15-13/h6,8H,5,7,9-10H2,1-4H3/b8-6+/t13-/m0/s1.
What are the key properties of (E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one?
(E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2,6,6-trimethyloxan-2-yl]pent-2-en-1-one is sourced from PubChem (CID 7061404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).