6-methylheptyl 2-(2-methylphenoxy)acetate

C17H26O3 — CID 169099759

IUPAC6-methylheptyl 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)OCCCCCC(C)C
InChIInChI=1S/C17H26O3/c1-14(2)9-5-4-8-12-19-17(18)13-20-16-11-7-6-10-15(16)3/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3
InChIKeyHXTAKDMFUHLYFC-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.13
Rot. Bonds9

About 6-methylheptyl 2-(2-methylphenoxy)acetate

6-methylheptyl 2-(2-methylphenoxy)acetate (PubChem CID 169099759) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 6-methylheptyl 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name6-methylheptyl 2-(2-methylphenoxy)acetate
PubChem CID169099759
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name6-methylheptyl 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)OCCCCCC(C)C
InChIInChI=1S/C17H26O3/c1-14(2)9-5-4-8-12-19-17(18)13-20-16-11-7-6-10-15(16)3/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3
InChIKeyHXTAKDMFUHLYFC-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyloctyl 2-(2-methylphenyl)acetate
CID 140794921
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
2-(diethylamino)ethyl 2-(2-methylphenoxy)acetate
CID 2176414
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
1-O-(6-chlorohexyl) 4-O-(2-methylphenyl) butanedioate
CID 91701906
8-methylnonyl 3-phenylpropanoate
CID 129279386
1-O-(4-methylpentyl) 4-O-(2-methylphenyl) (E)-but-2-enedioate
CID 91698701
1-(diethylamino)propan-2-yl 2-(2-methylphenoxy)acetate
CID 25239325
2-(8-methylnonoxy)benzoic acid
CID 22075682
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
1-O-decyl 4-O-(2-methylphenyl) butanedioate
CID 91702052
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-(2-methylphenoxy)acetate?
The IUPAC name of 6-methylheptyl 2-(2-methylphenoxy)acetate (CID 169099759) is 6-methylheptyl 2-(2-methylphenoxy)acetate.
What is the SMILES notation for 6-methylheptyl 2-(2-methylphenoxy)acetate?
The canonical SMILES for 6-methylheptyl 2-(2-methylphenoxy)acetate is Cc1ccccc1OCC(=O)OCCCCCC(C)C.
What is the InChIKey of 6-methylheptyl 2-(2-methylphenoxy)acetate?
The InChIKey is HXTAKDMFUHLYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-14(2)9-5-4-8-12-19-17(18)13-20-16-11-7-6-10-15(16)3/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 6-methylheptyl 2-(2-methylphenoxy)acetate?
6-methylheptyl 2-(2-methylphenoxy)acetate has a molecular weight of 278.39 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 169099759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).