[(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate

C21H32O4 — CID 10926116

IUPAC[(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate
SMILESCC(=O)OC(/C=C/CC/C(C)=C/CO)CC1=C(C)CCC(=O)C1(C)C
InChIInChI=1S/C21H32O4/c1-15(12-13-22)8-6-7-9-18(25-17(3)23)14-19-16(2)10-11-20(24)21(19,4)5/h7,9,12,18,22H,6,8,10-11,13-14H2,1-5H3/b9-7+,15-12+
InChIKeyWJVJLEUGGKYIFU-KDFHGORWSA-N
MW348.48 g/mol
LogP4.29
Rot. Bonds8

About [(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate

[(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate (PubChem CID 10926116) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate.

Molecular Properties

Compound Name[(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate
PubChem CID10926116
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate
SMILESCC(=O)OC(/C=C/CC/C(C)=C/CO)CC1=C(C)CCC(=O)C1(C)C
InChIInChI=1S/C21H32O4/c1-15(12-13-22)8-6-7-9-18(25-17(3)23)14-19-16(2)10-11-20(24)21(19,4)5/h7,9,12,18,22H,6,8,10-11,13-14H2,1-5H3/b9-7+,15-12+
InChIKeyWJVJLEUGGKYIFU-KDFHGORWSA-N
XLogP4.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
3-methylocta-2,6-dien-1-ol
CID 57183202
methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207
3-[(E)-3-hydroxybut-1-enyl]-2,2,4-trimethylcyclohex-3-en-1-one
CID 91747800
[(E)-1-[2,2,4-trimethyl-3-(2-oxobut-3-enyl)cyclohex-3-en-1-yl]pent-1-en-3-yl] acetate
CID 10567585
3-methyldodeca-2,6,10-trien-1-ol
CID 57126192
methyl (E)-6-hydroxy-4-methylhex-4-enoate
CID 5362872
(3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one
CID 87428848
[1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate
CID 89188542
acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol
CID 71360649
(6E)-8-hydroxy-2,6-dimethylocta-2,6-diene-1-sulfonic acid
CID 151449902
(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate
CID 57137605

Frequently Asked Questions

What is the IUPAC name of [(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate?
The IUPAC name of [(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate (CID 10926116) is [(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate.
What is the SMILES notation for [(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate?
The canonical SMILES for [(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate is CC(=O)OC(/C=C/CC/C(C)=C/CO)CC1=C(C)CCC(=O)C1(C)C.
What is the InChIKey of [(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate?
The InChIKey is WJVJLEUGGKYIFU-KDFHGORWSA-N. The full InChI is InChI=1S/C21H32O4/c1-15(12-13-22)8-6-7-9-18(25-17(3)23)14-19-16(2)10-11-20(24)21(19,4)5/h7,9,12,18,22H,6,8,10-11,13-14H2,1-5H3/b9-7+,15-12+.
What are the key properties of [(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate?
[(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate has a molecular weight of 348.48 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,7E)-9-hydroxy-7-methyl-1-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-3,7-dien-2-yl] acetate is sourced from PubChem (CID 10926116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).