(3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one

C17H26O3 — CID 23258837

IUPAC(3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one
SMILESCOC(OC)C(=O)/C=C/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C17H26O3/c1-13-9-8-12-17(2,3)14(13)10-6-7-11-15(18)16(19-4)20-5/h6-7,10-11,16H,8-9,12H2,1-5H3/b10-6+,11-7+
InChIKeyCFUCJDMPUIODPK-JMQWPVDRSA-N
MW278.39 g/mol
LogP3.81
Rot. Bonds6

About (3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one

(3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one (PubChem CID 23258837) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one
PubChem CID23258837
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one
SMILESCOC(OC)C(=O)/C=C/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C17H26O3/c1-13-9-8-12-17(2,3)14(13)10-6-7-11-15(18)16(19-4)20-5/h6-7,10-11,16H,8-9,12H2,1-5H3/b10-6+,11-7+
InChIKeyCFUCJDMPUIODPK-JMQWPVDRSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
CID 11140077
(4e,6e,8e)-1,1-Dimethoxy-7-methyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-4,6,8-trien-3-one
CID 14214172
(E)-1,1-dimethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 14662916
[(E)-2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] acetate
CID 20065165
trimethoxymethane;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 20231755
[2-Oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] acetate
CID 54436863
Trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 70469851
2-Oxo-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-1-yl formate
CID 71411786

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one (CID 23258837) is (3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one is COC(OC)C(=O)/C=C/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one?
The InChIKey is CFUCJDMPUIODPK-JMQWPVDRSA-N. The full InChI is InChI=1S/C17H26O3/c1-13-9-8-12-17(2,3)14(13)10-6-7-11-15(18)16(19-4)20-5/h6-7,10-11,16H,8-9,12H2,1-5H3/b10-6+,11-7+.
What are the key properties of (3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one?
(3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one has a molecular weight of 278.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one is sourced from PubChem (CID 23258837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).