[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate

C27H44O4 — CID 177246682

IUPAC[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
SMILESCCCCCC(C)CCC(=O)Oc1cc(C)cc(OC(=O)CCC(C)CCCCC)c1
InChIInChI=1S/C27H44O4/c1-6-8-10-12-21(3)14-16-26(28)30-24-18-23(5)19-25(20-24)31-27(29)17-15-22(4)13-11-9-7-2/h18-22H,6-17H2,1-5H3
InChIKeyGSHDLMJWVZWKSI-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.80
Rot. Bonds16

About [3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate

[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate (PubChem CID 177246682) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is [3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate.

Molecular Properties

Compound Name[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
PubChem CID177246682
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
SMILESCCCCCC(C)CCC(=O)Oc1cc(C)cc(OC(=O)CCC(C)CCCCC)c1
InChIInChI=1S/C27H44O4/c1-6-8-10-12-21(3)14-16-26(28)30-24-18-23(5)19-25(20-24)31-27(29)17-15-22(4)13-11-9-7-2/h18-22H,6-17H2,1-5H3
InChIKeyGSHDLMJWVZWKSI-UHFFFAOYSA-N
XLogP7.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-5-methylphenyl) 4-methylnonanoate
CID 177246677
[4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
CID 177246709
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
[4-formyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
CID 177246730
ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate
CID 177246649
ethyl (4S)-4-methylnonanoate
CID 92950939
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
azane;methyl 4-methylhexadecanoate
CID 174610409
[3-methyl-5-(2-methylhexanoyloxy)phenyl] 2-methylhexanoate
CID 177246707
[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate
CID 177246646
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
[3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate
CID 177246683

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate?
The IUPAC name of [3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate (CID 177246682) is [3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate.
What is the SMILES notation for [3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate?
The canonical SMILES for [3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate is CCCCCC(C)CCC(=O)Oc1cc(C)cc(OC(=O)CCC(C)CCCCC)c1.
What is the InChIKey of [3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate?
The InChIKey is GSHDLMJWVZWKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-6-8-10-12-21(3)14-16-26(28)30-24-18-23(5)19-25(20-24)31-27(29)17-15-22(4)13-11-9-7-2/h18-22H,6-17H2,1-5H3.
What are the key properties of [3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate?
[3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate has a molecular weight of 432.65 g/mol, XLogP of 7.80, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate is sourced from PubChem (CID 177246682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).