8-methylnonyl 2-methoxy-2-phenylpropanoate

C20H32O3 — CID 140794880

IUPAC8-methylnonyl 2-methoxy-2-phenylpropanoate
SMILESCOC(C)(C(=O)OCCCCCCCC(C)C)c1ccccc1
InChIInChI=1S/C20H32O3/c1-17(2)13-9-6-5-7-12-16-23-19(21)20(3,22-4)18-14-10-8-11-15-18/h8,10-11,14-15,17H,5-7,9,12-13,16H2,1-4H3
InChIKeyBPXKKGHRMQHGSF-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.09
Rot. Bonds11

About 8-methylnonyl 2-methoxy-2-phenylpropanoate

8-methylnonyl 2-methoxy-2-phenylpropanoate (PubChem CID 140794880) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 8-methylnonyl 2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name8-methylnonyl 2-methoxy-2-phenylpropanoate
PubChem CID140794880
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name8-methylnonyl 2-methoxy-2-phenylpropanoate
SMILESCOC(C)(C(=O)OCCCCCCCC(C)C)c1ccccc1
InChIInChI=1S/C20H32O3/c1-17(2)13-9-6-5-7-12-16-23-19(21)20(3,22-4)18-14-10-8-11-15-18/h8,10-11,14-15,17H,5-7,9,12-13,16H2,1-4H3
InChIKeyBPXKKGHRMQHGSF-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.09
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

14-methylpentadecyl benzoate
CID 141181298
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
CID 23502171
1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710079
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
8-methylnonyl 3-phenylpropanoate
CID 129279386
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(6-methylheptyl) 2-phenylbutanedioate
CID 175247194
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107

Frequently Asked Questions

What is the IUPAC name of 8-methylnonyl 2-methoxy-2-phenylpropanoate?
The IUPAC name of 8-methylnonyl 2-methoxy-2-phenylpropanoate (CID 140794880) is 8-methylnonyl 2-methoxy-2-phenylpropanoate.
What is the SMILES notation for 8-methylnonyl 2-methoxy-2-phenylpropanoate?
The canonical SMILES for 8-methylnonyl 2-methoxy-2-phenylpropanoate is COC(C)(C(=O)OCCCCCCCC(C)C)c1ccccc1.
What is the InChIKey of 8-methylnonyl 2-methoxy-2-phenylpropanoate?
The InChIKey is BPXKKGHRMQHGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-17(2)13-9-6-5-7-12-16-23-19(21)20(3,22-4)18-14-10-8-11-15-18/h8,10-11,14-15,17H,5-7,9,12-13,16H2,1-4H3.
What are the key properties of 8-methylnonyl 2-methoxy-2-phenylpropanoate?
8-methylnonyl 2-methoxy-2-phenylpropanoate has a molecular weight of 320.47 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylnonyl 2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 140794880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).