[6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate

C25H42O2 — CID 157342637

IUPAC[6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate
SMILESCc1ccc(CCCCCCC(C)(C)C)cc1CCCCC(C)(C)OC=O
InChIInChI=1S/C25H42O2/c1-21-15-16-22(13-9-7-8-11-17-24(2,3)4)19-23(21)14-10-12-18-25(5,6)27-20-26/h15-16,19-20H,7-14,17-18H2,1-6H3
InChIKeyIOIQACFEPOYENQ-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.20
Rot. Bonds13

About [6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate

[6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate (PubChem CID 157342637) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is [6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate.

Molecular Properties

Compound Name[6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate
PubChem CID157342637
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name[6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate
SMILESCc1ccc(CCCCCCC(C)(C)C)cc1CCCCC(C)(C)OC=O
InChIInChI=1S/C25H42O2/c1-21-15-16-22(13-9-7-8-11-17-24(2,3)4)19-23(21)14-10-12-18-25(5,6)27-20-26/h15-16,19-20H,7-14,17-18H2,1-6H3
InChIKeyIOIQACFEPOYENQ-UHFFFAOYSA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-[3-(6,6-dimethylheptyl)-4-methylphenyl]butyl]cyclopropyl] formate
CID 160681983
4-(10,10-dimethylundecyl)-1,2-dimethylbenzene
CID 150895968
[5-[5-(4,4-dimethylpentyl)-2,3-dihydroxyphenyl]-2-methylpentan-2-yl] formate
CID 160996760
7-[5-(5-formyloxy-5-methylhexyl)-2,3-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 155771154
[1-[6-[3-(7,7-dimethyloctyl)-4-hydroxyphenyl]hexyl]cyclopropyl] formate
CID 158464466
1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
7-[4-(5-formyloxy-5-methylhexyl)-2,3,6-trimethylphenyl]-2,2-dimethylheptanoic acid
CID 155771077
6-[3-(5-formyloxy-5-methylhexyl)-4,5-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155771044
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
[1-[5-[3-(6,6-dimethylheptyl)-4,5-dimethylphenyl]pentyl]cyclopropyl] formate
CID 159978702
[1-[5-[4-(6,6-dimethylheptyl)-3-hydroxyphenyl]pentyl]cyclopropyl] formate
CID 162183015
7-[3-(6-formyloxy-6-methylheptyl)-2-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770864

Frequently Asked Questions

What is the IUPAC name of [6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate?
The IUPAC name of [6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate (CID 157342637) is [6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate.
What is the SMILES notation for [6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate?
The canonical SMILES for [6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate is Cc1ccc(CCCCCCC(C)(C)C)cc1CCCCC(C)(C)OC=O.
What is the InChIKey of [6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate?
The InChIKey is IOIQACFEPOYENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-21-15-16-22(13-9-7-8-11-17-24(2,3)4)19-23(21)14-10-12-18-25(5,6)27-20-26/h15-16,19-20H,7-14,17-18H2,1-6H3.
What are the key properties of [6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate?
[6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate has a molecular weight of 374.61 g/mol, XLogP of 7.20, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(7,7-dimethyloctyl)-2-methylphenyl]-2-methylhexan-2-yl] formate is sourced from PubChem (CID 157342637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).