ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate

C54H90O8 — CID 177246649

IUPACethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate
SMILESCC.CCCCCCC(C)C(=O)Oc1cc(C)cc(OC(=O)C(C)CCCCCC)c1.CCCCCCCC(C)C(=O)Oc1cc(C)cc(OC(=O)C(C)CCCCCCC)c1
InChIInChI=1S/C27H44O4.C25H40O4.C2H6/c1-6-8-10-12-14-16-22(4)26(28)30-24-18-21(3)19-25(20-24)31-27(29)23(5)17-15-13-11-9-7-2;1-6-8-10-12-14-20(4)24(26)28-22-16-19(3)17-23(18-22)29-25(27)21(5)15-13-11-9-7-2;1-2/h18-20,22-23H,6-17H2,1-5H3;16-18,20-21H,6-15H2,1-5H3;1-2H3
InChIKeyJTGRJYKECCHPRO-UHFFFAOYSA-N
MW867.31 g/mol
LogP15.84
Rot. Bonds30

About ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate

ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate (PubChem CID 177246649) has the molecular formula C54H90O8 and a molecular weight of 867.31 g/mol. Its IUPAC name is ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate.

Molecular Properties

Compound Nameethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate
PubChem CID177246649
Molecular FormulaC54H90O8
Molecular Weight867.31 g/mol
Exact Mass866.66
IUPAC Nameethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate
SMILESCC.CCCCCCC(C)C(=O)Oc1cc(C)cc(OC(=O)C(C)CCCCCC)c1.CCCCCCCC(C)C(=O)Oc1cc(C)cc(OC(=O)C(C)CCCCCCC)c1
InChIInChI=1S/C27H44O4.C25H40O4.C2H6/c1-6-8-10-12-14-16-22(4)26(28)30-24-18-21(3)19-25(20-24)31-27(29)23(5)17-15-13-11-9-7-2;1-6-8-10-12-14-20(4)24(26)28-22-16-19(3)17-23(18-22)29-25(27)21(5)15-13-11-9-7-2;1-2/h18-20,22-23H,6-17H2,1-5H3;16-18,20-21H,6-15H2,1-5H3;1-2H3
InChIKeyJTGRJYKECCHPRO-UHFFFAOYSA-N
XLogP15.84
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.31
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
CID 177246707
[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate
CID 177246646
(3,5-dibutyl-4-hydroxyphenyl) 2-methylicosanoate
CID 175545042
[3-ethyl-5-(2-methyloctanoyloxy)phenyl] 2-ethyloctanoate
CID 177246749
[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
CID 177246682
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
(4-carbamoylphenyl) 2-methyloctanoate
CID 175295976
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
(3-methoxy-5-methylphenyl) 4-methylnonanoate
CID 177246677
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566

Frequently Asked Questions

What is the IUPAC name of ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate?
The IUPAC name of ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate (CID 177246649) is ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate.
What is the SMILES notation for ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate?
The canonical SMILES for ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate is CC.CCCCCCC(C)C(=O)Oc1cc(C)cc(OC(=O)C(C)CCCCCC)c1.CCCCCCCC(C)C(=O)Oc1cc(C)cc(OC(=O)C(C)CCCCCCC)c1.
What is the InChIKey of ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate?
The InChIKey is JTGRJYKECCHPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4.C25H40O4.C2H6/c1-6-8-10-12-14-16-22(4)26(28)30-24-18-21(3)19-25(20-24)31-27(29)23(5)17-15-13-11-9-7-2;1-6-8-10-12-14-20(4)24(26)28-22-16-19(3)17-23(18-22)29-25(27)21(5)15-13-11-9-7-2;1-2/h18-20,22-23H,6-17H2,1-5H3;16-18,20-21H,6-15H2,1-5H3;1-2H3.
What are the key properties of ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate?
ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate has a molecular weight of 867.31 g/mol, XLogP of 15.84, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate is sourced from PubChem (CID 177246649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).