8-methylnonyl 3-phenylpropanoate

C19H30O2 — CID 129279386

IUPAC8-methylnonyl 3-phenylpropanoate
SMILESCC(C)CCCCCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C19H30O2/c1-17(2)11-7-4-3-5-10-16-21-19(20)15-14-18-12-8-6-9-13-18/h6,8-9,12-13,17H,3-5,7,10-11,14-16H2,1-2H3
InChIKeyMWWWAAWCMQNDPK-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.16
Rot. Bonds11

About 8-methylnonyl 3-phenylpropanoate

8-methylnonyl 3-phenylpropanoate (PubChem CID 129279386) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 8-methylnonyl 3-phenylpropanoate.

Molecular Properties

Compound Name8-methylnonyl 3-phenylpropanoate
PubChem CID129279386
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name8-methylnonyl 3-phenylpropanoate
SMILESCC(C)CCCCCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C19H30O2/c1-17(2)11-7-4-3-5-10-16-21-19(20)15-14-18-12-8-6-9-13-18/h6,8-9,12-13,17H,3-5,7,10-11,14-16H2,1-2H3
InChIKeyMWWWAAWCMQNDPK-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.16
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

10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
2-phenylethyl 4-methylpentanoate
CID 69256004
(2-heptyl-9-methyldecyl) 3-phenylpropanoate
CID 130176670
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate
CID 163467781
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate
CID 91703214
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
12-methyltridecyl 11-methyldodecanoate
CID 118937186
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(10-methylundecyl) octanedioate
CID 121388088

Frequently Asked Questions

What is the IUPAC name of 8-methylnonyl 3-phenylpropanoate?
The IUPAC name of 8-methylnonyl 3-phenylpropanoate (CID 129279386) is 8-methylnonyl 3-phenylpropanoate.
What is the SMILES notation for 8-methylnonyl 3-phenylpropanoate?
The canonical SMILES for 8-methylnonyl 3-phenylpropanoate is CC(C)CCCCCCCOC(=O)CCc1ccccc1.
What is the InChIKey of 8-methylnonyl 3-phenylpropanoate?
The InChIKey is MWWWAAWCMQNDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-17(2)11-7-4-3-5-10-16-21-19(20)15-14-18-12-8-6-9-13-18/h6,8-9,12-13,17H,3-5,7,10-11,14-16H2,1-2H3.
What are the key properties of 8-methylnonyl 3-phenylpropanoate?
8-methylnonyl 3-phenylpropanoate has a molecular weight of 290.45 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylnonyl 3-phenylpropanoate is sourced from PubChem (CID 129279386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).