6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate

C33H46O2 — CID 155712315

IUPAC6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCc1ccc2c(c1)C=C(c1ccccc1)CC2
InChIInChI=1S/C33H46O2/c1-25(24-32(2,3)4)33(5,6)31(34)35-21-13-8-7-10-14-26-17-18-28-19-20-29(23-30(28)22-26)27-15-11-9-12-16-27/h9,11-12,15-18,22-23,25H,7-8,10,13-14,19-21,24H2,1-6H3
InChIKeyMWQUJMWRVPCNGN-UHFFFAOYSA-N
MW474.73 g/mol
LogP8.92
Rot. Bonds11

About 6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate

6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate (PubChem CID 155712315) has the molecular formula C33H46O2 and a molecular weight of 474.73 g/mol. Its IUPAC name is 6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate.

Molecular Properties

Compound Name6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate
PubChem CID155712315
Molecular FormulaC33H46O2
Molecular Weight474.73 g/mol
Exact Mass474.35
IUPAC Name6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate
SMILESCC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCc1ccc2c(c1)C=C(c1ccccc1)CC2
InChIInChI=1S/C33H46O2/c1-25(24-32(2,3)4)33(5,6)31(34)35-21-13-8-7-10-14-26-17-18-28-19-20-29(23-30(28)22-26)27-15-11-9-12-16-27/h9,11-12,15-18,22-23,25H,7-8,10,13-14,19-21,24H2,1-6H3
InChIKeyMWQUJMWRVPCNGN-UHFFFAOYSA-N
XLogP8.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(7-phenyl-5,6-dihydronaphthalen-2-yl)pentyl 2,3-diaminopropanoate
CID 155222274
3-(7-phenyl-5,6-dihydronaphthalen-2-yl)propyl 2,3-diaminopropanoate
CID 155222266
2-[5-(7-phenyl-5,6-dihydronaphthalen-2-yl)pentoxy]oxane
CID 155222318
8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate
CID 162356920
4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)butyl acetate
CID 58389492
S-[3-[2-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenoxy]propyl] 2,2,3,5,5-pentamethylhexanethioate
CID 155712373
3-[(6-phenyl-7,8-dihydronaphthalen-2-yl)oxy]propyl 2,3-diaminopropanoate
CID 155222302
6-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-1-yl)oxy]hexyl 2,3-diamino-2-methylpropanoate
CID 155222045
9-[3-(3-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-5-yl]oxynonyl 2,2,3,5,5-pentamethylhexanoate
CID 162356722
4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate
CID 142678963
5-[4-(8,9-dihydro-7H-benzo[7]annulen-6-yl)phenyl]sulfanylpentyl 2,3-diamino-2-methylpropanoate
CID 155222132
1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710079

Frequently Asked Questions

What is the IUPAC name of 6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate?
The IUPAC name of 6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate (CID 155712315) is 6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate.
What is the SMILES notation for 6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate?
The canonical SMILES for 6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate is CC(CC(C)(C)C)C(C)(C)C(=O)OCCCCCCc1ccc2c(c1)C=C(c1ccccc1)CC2.
What is the InChIKey of 6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate?
The InChIKey is MWQUJMWRVPCNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O2/c1-25(24-32(2,3)4)33(5,6)31(34)35-21-13-8-7-10-14-26-17-18-28-19-20-29(23-30(28)22-26)27-15-11-9-12-16-27/h9,11-12,15-18,22-23,25H,7-8,10,13-14,19-21,24H2,1-6H3.
What are the key properties of 6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate?
6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate has a molecular weight of 474.73 g/mol, XLogP of 8.92, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-phenyl-5,6-dihydronaphthalen-2-yl)hexyl 2,2,3,5,5-pentamethylhexanoate is sourced from PubChem (CID 155712315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).