heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate

C25H44O3 — CID 123400369

IUPACheptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
SMILESCCCCCCCOC(=O)COC1=CC(C(CC(C)(C)C)C(C)(C)C)CC=C1
InChIInChI=1S/C25H44O3/c1-8-9-10-11-12-16-27-23(26)19-28-21-15-13-14-20(17-21)22(25(5,6)7)18-24(2,3)4/h13,15,17,20,22H,8-12,14,16,18-19H2,1-7H3
InChIKeyYUNWAYAMGJISOP-UHFFFAOYSA-N
MW392.62 g/mol
LogP7.08
Rot. Bonds11

About heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate

heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate (PubChem CID 123400369) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate.

Molecular Properties

Compound Nameheptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
PubChem CID123400369
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Nameheptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
SMILESCCCCCCCOC(=O)COC1=CC(C(CC(C)(C)C)C(C)(C)C)CC=C1
InChIInChI=1S/C25H44O3/c1-8-9-10-11-12-16-27-23(26)19-28-21-15-13-14-20(17-21)22(25(5,6)7)18-24(2,3)4/h13,15,17,20,22H,8-12,14,16,18-19H2,1-7H3
InChIKeyYUNWAYAMGJISOP-UHFFFAOYSA-N
XLogP7.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate with MolForge

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Related Compounds

[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl] 2-methoxyacetate
CID 16113969
(3-acetyloxy-1-ethyl-4,8a-dimethyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-2-yl) acetate
CID 54106238
ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate
CID 67542162
1-cyclohex-2-en-1-ylethyl 2-[(4S)-4-(2,2-dimethylbutyl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 89484678
[(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
2-[1,6-Bis(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-yl]oxyacetic acid
CID 118624744
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetate
CID 123166697
1-Cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate
CID 123176724
3-ethylpentan-3-yl 2-[[5-(2,2,5,5-tetramethylheptan-3-yl)-4,5-dihydro-3H-benzo[7]annulen-1-yl]oxy]acetate
CID 123197856
2-Cyclohexylpropan-2-yl 2-[(6-methyl-6,7-dihydronaphthalen-2-yl)oxy]acetate
CID 123246301
2-Cyclohexylpropan-2-yl 2-[3-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123258371

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The IUPAC name of heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate (CID 123400369) is heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate.
What is the SMILES notation for heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The canonical SMILES for heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate is CCCCCCCOC(=O)COC1=CC(C(CC(C)(C)C)C(C)(C)C)CC=C1.
What is the InChIKey of heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The InChIKey is YUNWAYAMGJISOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-8-9-10-11-12-16-27-23(26)19-28-21-15-13-14-20(17-21)22(25(5,6)7)18-24(2,3)4/h13,15,17,20,22H,8-12,14,16,18-19H2,1-7H3.
What are the key properties of heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate has a molecular weight of 392.62 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate is sourced from PubChem (CID 123400369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).