2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid

C41H69ClO15 — CID 155765011

IUPAC2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid
SMILESCCOC(=O)C(C)(C)CC(CC(C)(CC(C)(Cl)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)O)c1ccccc1
InChIInChI=1S/C41H69ClO15/c1-7-56-37(45)39(2,3)31-35(34-11-9-8-10-12-34)32-40(4,36(43)44)33-41(5,42)38(46)57-30-29-55-28-27-54-26-25-53-24-23-52-22-21-51-20-19-50-18-17-49-16-15-48-14-13-47-6/h8-12,35H,7,13-33H2,1-6H3,(H,43,44)
InChIKeyKVPZHHJCOKSFJG-UHFFFAOYSA-N
MW837.44 g/mol
LogP4.94
Rot. Bonds38

About 2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid

2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid (PubChem CID 155765011) has the molecular formula C41H69ClO15 and a molecular weight of 837.44 g/mol. Its IUPAC name is 2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid.

Molecular Properties

Compound Name2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid
PubChem CID155765011
Molecular FormulaC41H69ClO15
Molecular Weight837.44 g/mol
Exact Mass836.43
IUPAC Name2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid
SMILESCCOC(=O)C(C)(C)CC(CC(C)(CC(C)(Cl)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)O)c1ccccc1
InChIInChI=1S/C41H69ClO15/c1-7-56-37(45)39(2,3)31-35(34-11-9-8-10-12-34)32-40(4,36(43)44)33-41(5,42)38(46)57-30-29-55-28-27-54-26-25-53-24-23-52-22-21-51-20-19-50-18-17-49-16-15-48-14-13-47-6/h8-12,35H,7,13-33H2,1-6H3,(H,43,44)
InChIKeyKVPZHHJCOKSFJG-UHFFFAOYSA-N
XLogP4.94
TPSA172.97 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid with MolForge

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Related Compounds

2-(2-methoxyethoxy)ethyl 2,2-dimethyl-4-pyridin-4-ylhexanoate
CID 59116281
ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate
CID 155769575
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid
CID 118052116
ethyl 2-chloro-2-methyl-3-phenoxypropanoate
CID 23615645
ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate
CID 59741509
benzyl 4-cyano-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-2,6,6-trimethyl-7-oxo-2-(2-phenylbutyl)heptanoate
CID 59511000
diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
CID 57350685
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281
2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride
CID 158434881
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate
CID 159741046

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid?
The IUPAC name of 2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid (CID 155765011) is 2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid.
What is the SMILES notation for 2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid?
The canonical SMILES for 2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid is CCOC(=O)C(C)(C)CC(CC(C)(CC(C)(Cl)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid?
The InChIKey is KVPZHHJCOKSFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H69ClO15/c1-7-56-37(45)39(2,3)31-35(34-11-9-8-10-12-34)32-40(4,36(43)44)33-41(5,42)38(46)57-30-29-55-28-27-54-26-25-53-24-23-52-22-21-51-20-19-50-18-17-49-16-15-48-14-13-47-6/h8-12,35H,7,13-33H2,1-6H3,(H,43,44).
What are the key properties of 2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid?
2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid has a molecular weight of 837.44 g/mol, XLogP of 4.94, 38 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid is sourced from PubChem (CID 155765011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).