(3-methoxy-5-methylphenyl) 4-methylnonanoate

C18H28O3 — CID 177246677

IUPAC(3-methoxy-5-methylphenyl) 4-methylnonanoate
SMILESCCCCCC(C)CCC(=O)Oc1cc(C)cc(OC)c1
InChIInChI=1S/C18H28O3/c1-5-6-7-8-14(2)9-10-18(19)21-17-12-15(3)11-16(13-17)20-4/h11-14H,5-10H2,1-4H3
InChIKeyRPXRJZQCJFJQRO-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.91
Rot. Bonds9

About (3-methoxy-5-methylphenyl) 4-methylnonanoate

(3-methoxy-5-methylphenyl) 4-methylnonanoate (PubChem CID 177246677) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3-methoxy-5-methylphenyl) 4-methylnonanoate.

Molecular Properties

Compound Name(3-methoxy-5-methylphenyl) 4-methylnonanoate
PubChem CID177246677
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(3-methoxy-5-methylphenyl) 4-methylnonanoate
SMILESCCCCCC(C)CCC(=O)Oc1cc(C)cc(OC)c1
InChIInChI=1S/C18H28O3/c1-5-6-7-8-14(2)9-10-18(19)21-17-12-15(3)11-16(13-17)20-4/h11-14H,5-10H2,1-4H3
InChIKeyRPXRJZQCJFJQRO-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-5-(4-methylnonanoyloxy)phenyl] 4-methylnonanoate
CID 177246682
[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
azane;methyl 4-methylhexadecanoate
CID 174610409
ethane;[3-methyl-5-(2-methylnonanoyloxy)phenyl] 2-methylnonanoate;[3-methyl-5-(2-methyloctanoyloxy)phenyl] 2-methyloctanoate
CID 177246649
[3,5-bis(4-ethyldecanoyloxy)-4-methylphenyl] 4-ethyldecanoate
CID 177246683
ethyl (4S)-4-methylnonanoate
CID 92950939
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
[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

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-5-methylphenyl) 4-methylnonanoate?
The IUPAC name of (3-methoxy-5-methylphenyl) 4-methylnonanoate (CID 177246677) is (3-methoxy-5-methylphenyl) 4-methylnonanoate.
What is the SMILES notation for (3-methoxy-5-methylphenyl) 4-methylnonanoate?
The canonical SMILES for (3-methoxy-5-methylphenyl) 4-methylnonanoate is CCCCCC(C)CCC(=O)Oc1cc(C)cc(OC)c1.
What is the InChIKey of (3-methoxy-5-methylphenyl) 4-methylnonanoate?
The InChIKey is RPXRJZQCJFJQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-6-7-8-14(2)9-10-18(19)21-17-12-15(3)11-16(13-17)20-4/h11-14H,5-10H2,1-4H3.
What are the key properties of (3-methoxy-5-methylphenyl) 4-methylnonanoate?
(3-methoxy-5-methylphenyl) 4-methylnonanoate has a molecular weight of 292.42 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-5-methylphenyl) 4-methylnonanoate is sourced from PubChem (CID 177246677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).