3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C33H44O3 — CID 177419906

IUPAC3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C2OCCCO2)C(C)(C)CCC1=O
InChIInChI=1S/C33H44O3/c1-25(13-8-9-14-26(2)17-11-18-28(4)32-35-23-12-24-36-32)15-10-16-27(3)19-20-30-29(5)31(34)21-22-33(30,6)7/h8-11,13-20,32H,12,21-24H2,1-7H3/b9-8+,15-10+,17-11+,20-19+,25-13+,26-14+,27-16+,28-18+
InChIKeyVFRFOYFJIKRIGT-PPYNZDQLSA-N
MW488.71 g/mol
LogP8.47
Rot. Bonds9

About 3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 177419906) has the molecular formula C33H44O3 and a molecular weight of 488.71 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID177419906
Molecular FormulaC33H44O3
Molecular Weight488.71 g/mol
Exact Mass488.33
IUPAC Name3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C2OCCCO2)C(C)(C)CCC1=O
InChIInChI=1S/C33H44O3/c1-25(13-8-9-14-26(2)17-11-18-28(4)32-35-23-12-24-36-32)15-10-16-27(3)19-20-30-29(5)31(34)21-22-33(30,6)7/h8-11,13-20,32H,12,21-24H2,1-7H3/b9-8+,15-10+,17-11+,20-19+,25-13+,26-14+,27-16+,28-18+
InChIKeyVFRFOYFJIKRIGT-PPYNZDQLSA-N
XLogP8.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 177419906) is 3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C2OCCCO2)C(C)(C)CCC1=O.
What is the InChIKey of 3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is VFRFOYFJIKRIGT-PPYNZDQLSA-N. The full InChI is InChI=1S/C33H44O3/c1-25(13-8-9-14-26(2)17-11-18-28(4)32-35-23-12-24-36-32)15-10-16-27(3)19-20-30-29(5)31(34)21-22-33(30,6)7/h8-11,13-20,32H,12,21-24H2,1-7H3/b9-8+,15-10+,17-11+,20-19+,25-13+,26-14+,27-16+,28-18+.
What are the key properties of 3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 488.71 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(1,3-dioxan-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177419906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).