acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate

C22H28O3 — CID 20839569

IUPACacetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C=CCC1(C)C
InChIInChI=1S/C22H28O3/c1-16(9-7-10-17(2)15-21(24)25-19(4)23)12-13-20-18(3)11-8-14-22(20,5)6/h7-13,15H,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
InChIKeyPCEDNSXUYFNAHL-DXYSAURFSA-N
MW340.46 g/mol
LogP5.38
Rot. Bonds5

About acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate

acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 20839569) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameacetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID20839569
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Nameacetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C=CCC1(C)C
InChIInChI=1S/C22H28O3/c1-16(9-7-10-17(2)15-21(24)25-19(4)23)12-13-20-18(3)11-8-14-22(20,5)6/h7-13,15H,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
InChIKeyPCEDNSXUYFNAHL-DXYSAURFSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal
CID 5280867
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 6436043
(2E,4E,6E,8E,10E)-3,7-dimethyl-11-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)undeca-2,4,6,8,10-pentaenal
CID 102131023
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
CID 528763
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 11180552
1-[(1E,3E,5E)-3,7-dimethylnona-1,3,5-trienyl]-2,6,6-trimethylcyclohexa-1,3-diene
CID 71295763
2,6,6-trimethyl-1-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-1,3-diene
CID 163057366
tert-butyl 3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 73310521
amino (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 175600575
(2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87602528
4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-5-oxocyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexa-2,4-dien-1-one
CID 14523230
acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87603032

Frequently Asked Questions

What is the IUPAC name of acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate (CID 20839569) is acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate is CC(=O)OC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C=CCC1(C)C.
What is the InChIKey of acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is PCEDNSXUYFNAHL-DXYSAURFSA-N. The full InChI is InChI=1S/C22H28O3/c1-16(9-7-10-17(2)15-21(24)25-19(4)23)12-13-20-18(3)11-8-14-22(20,5)6/h7-13,15H,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+.
What are the key properties of acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate?
acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 340.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 20839569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).