1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate

C30H46O3 — CID 123621881

IUPAC1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1=CCC(C)(OCC(=O)OC(C)C2=CCC=CC=C2)C=C1)C(C)(C)CC
InChIInChI=1S/C30H46O3/c1-9-28(4,5)21-26(29(6,7)10-2)25-17-19-30(8,20-18-25)32-22-27(31)33-23(3)24-15-13-11-12-14-16-24/h11-13,15-19,23,26H,9-10,14,20-22H2,1-8H3
InChIKeyHLAUMNILPGEDHP-UHFFFAOYSA-N
MW454.70 g/mol
LogP7.90
Rot. Bonds11

About 1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate

1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate (PubChem CID 123621881) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is 1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate.

Molecular Properties

Compound Name1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
PubChem CID123621881
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1=CCC(C)(OCC(=O)OC(C)C2=CCC=CC=C2)C=C1)C(C)(C)CC
InChIInChI=1S/C30H46O3/c1-9-28(4,5)21-26(29(6,7)10-2)25-17-19-30(8,20-18-25)32-22-27(31)33-23(3)24-15-13-11-12-14-16-24/h11-13,15-19,23,26H,9-10,14,20-22H2,1-8H3
InChIKeyHLAUMNILPGEDHP-UHFFFAOYSA-N
XLogP7.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate with MolForge

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Related Compounds

[(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-acetyloxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl] acetate
CID 162995635
[(2E,6E,8E)-4-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 11811166
2-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid
CID 15516664
[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl] 2-methoxyacetate
CID 16113969
[(2E,5E,8E)-7-ethoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5,8-trienyl] acetate
CID 20360581
[(2E,4E,7Z)-6-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
CID 20645518
[3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-hydroxypropanoate
CID 54133640
[3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-oxopropanoate
CID 54492357
2-[3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]acetic acid
CID 73197189
[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] 2-[(4R)-4-(4,4-dimethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 89748137
4-(2,6,6-Trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
CID 91310029
(1-Ethoxy-1-oxopropan-2-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 118078822

Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The IUPAC name of 1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate (CID 123621881) is 1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate.
What is the SMILES notation for 1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The canonical SMILES for 1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate is CCC(C)(C)CC(C1=CCC(C)(OCC(=O)OC(C)C2=CCC=CC=C2)C=C1)C(C)(C)CC.
What is the InChIKey of 1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
The InChIKey is HLAUMNILPGEDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3/c1-9-28(4,5)21-26(29(6,7)10-2)25-17-19-30(8,20-18-25)32-22-27(31)33-23(3)24-15-13-11-12-14-16-24/h11-13,15-19,23,26H,9-10,14,20-22H2,1-8H3.
What are the key properties of 1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate?
1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate has a molecular weight of 454.70 g/mol, XLogP of 7.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,4,6-trien-1-ylethyl 2-[1-methyl-4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-2,4-dien-1-yl]oxyacetate is sourced from PubChem (CID 123621881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).