(4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one

C21H32O3 — CID 14214172

IUPAC(4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one
SMILESCOC(CC(=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC
InChIInChI=1S/C21H32O3/c1-16(9-7-11-18(22)15-20(23-5)24-6)12-13-19-17(2)10-8-14-21(19,3)4/h7,9,11-13,20H,8,10,14-15H2,1-6H3/b11-7+,13-12+,16-9+
InChIKeyYGMBUSCBEQHGSR-HXAUSYJYSA-N
MW332.48 g/mol
LogP5.15
Rot. Bonds8

About (4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one

(4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one (PubChem CID 14214172) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one.

Molecular Properties

Compound Name(4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one
PubChem CID14214172
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one
SMILESCOC(CC(=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC
InChIInChI=1S/C21H32O3/c1-16(9-7-11-18(22)15-20(23-5)24-6)12-13-19-17(2)10-8-14-21(19,3)4/h7,9,11-13,20H,8,10,14-15H2,1-6H3/b11-7+,13-12+,16-9+
InChIKeyYGMBUSCBEQHGSR-HXAUSYJYSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.15
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
trimethoxymethane;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 20231755
Trimethoxymethane;4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 70469851
(E)-5-methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 121352128
5-Methoxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 140823471
1,1-Diethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one
CID 164041359
(3E,5E)-1,1-dimethoxy-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-3,5-dien-2-one
CID 23258837
(E)-5,5-dimethoxy-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 100994578

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one?
The IUPAC name of (4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one (CID 14214172) is (4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one.
What is the SMILES notation for (4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one?
The canonical SMILES for (4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one is COC(CC(=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC.
What is the InChIKey of (4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one?
The InChIKey is YGMBUSCBEQHGSR-HXAUSYJYSA-N. The full InChI is InChI=1S/C21H32O3/c1-16(9-7-11-18(22)15-20(23-5)24-6)12-13-19-17(2)10-8-14-21(19,3)4/h7,9,11-13,20H,8,10,14-15H2,1-6H3/b11-7+,13-12+,16-9+.
What are the key properties of (4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one?
(4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one has a molecular weight of 332.48 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E)-1,1-dimethoxy-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-3-one is sourced from PubChem (CID 14214172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).