7-methyloctyl 2-(2-methylphenyl)acetate

C18H28O2 — CID 140794921

IUPAC7-methyloctyl 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)OCCCCCCC(C)C
InChIInChI=1S/C18H28O2/c1-15(2)10-6-4-5-9-13-20-18(19)14-17-12-8-7-11-16(17)3/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3
InChIKeyJFSGWFPEPNFKOK-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.69
Rot. Bonds9

About 7-methyloctyl 2-(2-methylphenyl)acetate

7-methyloctyl 2-(2-methylphenyl)acetate (PubChem CID 140794921) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 7-methyloctyl 2-(2-methylphenyl)acetate.

Molecular Properties

Compound Name7-methyloctyl 2-(2-methylphenyl)acetate
PubChem CID140794921
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name7-methyloctyl 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)OCCCCCCC(C)C
InChIInChI=1S/C18H28O2/c1-15(2)10-6-4-5-9-13-20-18(19)14-17-12-8-7-11-16(17)3/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3
InChIKeyJFSGWFPEPNFKOK-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methylheptyl 2-(2-methylphenoxy)acetate
CID 169099759
2-propan-2-yloxyethyl 2-(2-methylphenyl)acetate
CID 78831089
2-methoxyethyl 2-(2-methylphenyl)acetate
CID 78830183
3-trimethoxysilylpropyl 2-(2-methylphenyl)acetate
CID 140788680
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
8-methylnonyl 3-phenylpropanoate
CID 129279386
bis(6-methylheptyl) 2-phenylbutanedioate
CID 175247194
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
14-methylpentadecyl benzoate
CID 141181298
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
bis(6-methylheptyl) propanedioate
CID 141192474

Frequently Asked Questions

What is the IUPAC name of 7-methyloctyl 2-(2-methylphenyl)acetate?
The IUPAC name of 7-methyloctyl 2-(2-methylphenyl)acetate (CID 140794921) is 7-methyloctyl 2-(2-methylphenyl)acetate.
What is the SMILES notation for 7-methyloctyl 2-(2-methylphenyl)acetate?
The canonical SMILES for 7-methyloctyl 2-(2-methylphenyl)acetate is Cc1ccccc1CC(=O)OCCCCCCC(C)C.
What is the InChIKey of 7-methyloctyl 2-(2-methylphenyl)acetate?
The InChIKey is JFSGWFPEPNFKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-15(2)10-6-4-5-9-13-20-18(19)14-17-12-8-7-11-16(17)3/h7-8,11-12,15H,4-6,9-10,13-14H2,1-3H3.
What are the key properties of 7-methyloctyl 2-(2-methylphenyl)acetate?
7-methyloctyl 2-(2-methylphenyl)acetate has a molecular weight of 276.42 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctyl 2-(2-methylphenyl)acetate is sourced from PubChem (CID 140794921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).