9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate

C41H72O6 — CID 177206459

IUPAC9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate
SMILESCCCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)OC(C)(C)CCOC(C)(C)CCOCc1ccccc1
InChIInChI=1S/C41H72O6/c1-7-9-11-13-18-24-36(23-17-10-8-2)29-32-45-38(42)27-21-14-12-15-22-28-39(43)47-41(5,6)31-34-46-40(3,4)30-33-44-35-37-25-19-16-20-26-37/h16,19-20,25-26,36H,7-15,17-18,21-24,27-35H2,1-6H3
InChIKeyODLPSZIIQRABPK-UHFFFAOYSA-N
MW661.02 g/mol
LogP11.32
Rot. Bonds31

About 9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate

9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate (PubChem CID 177206459) has the molecular formula C41H72O6 and a molecular weight of 661.02 g/mol. Its IUPAC name is 9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate.

Molecular Properties

Compound Name9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate
PubChem CID177206459
Molecular FormulaC41H72O6
Molecular Weight661.02 g/mol
Exact Mass660.53
IUPAC Name9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate
SMILESCCCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)OC(C)(C)CCOC(C)(C)CCOCc1ccccc1
InChIInChI=1S/C41H72O6/c1-7-9-11-13-18-24-36(23-17-10-8-2)29-32-45-38(42)27-21-14-12-15-22-28-39(43)47-41(5,6)31-34-46-40(3,4)30-33-44-35-37-25-19-16-20-26-37/h16,19-20,25-26,36H,7-15,17-18,21-24,27-35H2,1-6H3
InChIKeyODLPSZIIQRABPK-UHFFFAOYSA-N
XLogP11.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.02
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethyl icosanoate
CID 134219078
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate
CID 170035753
[3-[4-[3-[2-[3-methyl-3-(3-methyl-3-phenylmethoxybutoxy)butoxy]ethoxy]-3-oxopropyl]triazol-1-yl]-2-tetradecanoyloxypropyl] tetradecanoate
CID 134219020
benzyl heptadecanoate
CID 522569
2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
CID 169059655
benzyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate
CID 142613828

Frequently Asked Questions

What is the IUPAC name of 9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate?
The IUPAC name of 9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate (CID 177206459) is 9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate.
What is the SMILES notation for 9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate?
The canonical SMILES for 9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate is CCCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(=O)OC(C)(C)CCOC(C)(C)CCOCc1ccccc1.
What is the InChIKey of 9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate?
The InChIKey is ODLPSZIIQRABPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72O6/c1-7-9-11-13-18-24-36(23-17-10-8-2)29-32-45-38(42)27-21-14-12-15-22-28-39(43)47-41(5,6)31-34-46-40(3,4)30-33-44-35-37-25-19-16-20-26-37/h16,19-20,25-26,36H,7-15,17-18,21-24,27-35H2,1-6H3.
What are the key properties of 9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate?
9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate has a molecular weight of 661.02 g/mol, XLogP of 11.32, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate is sourced from PubChem (CID 177206459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).