acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate

C22H32O3 — CID 134521574

IUPACacetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
SMILESCC(=O)OC(=O)C[C@H](C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H32O3/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/h7,9-10,12-13,17H,8,11,14-15H2,1-6H3/b10-7+,13-12+,16-9+/t17-/m1/s1
InChIKeyDCAXPXDPOUSDMO-DOUSQQBNSA-N
MW344.50 g/mol
LogP5.69
Rot. Bonds6

About acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate

acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate (PubChem CID 134521574) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate.

Molecular Properties

Compound Nameacetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
PubChem CID134521574
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Nameacetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
SMILESCC(=O)OC(=O)C[C@H](C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H32O3/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/h7,9-10,12-13,17H,8,11,14-15H2,1-6H3/b10-7+,13-12+,16-9+/t17-/m1/s1
InChIKeyDCAXPXDPOUSDMO-DOUSQQBNSA-N
XLogP5.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoyl chloride
CID 89234126
[(4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienyl] acetate
CID 137497552
2-[(1E,3E,5Z)-3,7-dimethylnona-1,3,5-trienyl]-1,3,3-trimethylcyclohexene
CID 58372019
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propanoic acid
CID 173198685
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609

Frequently Asked Questions

What is the IUPAC name of acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate?
The IUPAC name of acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate (CID 134521574) is acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate.
What is the SMILES notation for acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate?
The canonical SMILES for acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate is CC(=O)OC(=O)C[C@H](C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate?
The InChIKey is DCAXPXDPOUSDMO-DOUSQQBNSA-N. The full InChI is InChI=1S/C22H32O3/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/h7,9-10,12-13,17H,8,11,14-15H2,1-6H3/b10-7+,13-12+,16-9+/t17-/m1/s1.
What are the key properties of acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate?
acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate has a molecular weight of 344.50 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate is sourced from PubChem (CID 134521574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).