(3-ethylphenyl) nonanoate

C17H26O2 — CID 91711448

IUPAC(3-ethylphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1cccc(CC)c1
InChIInChI=1S/C17H26O2/c1-3-5-6-7-8-9-13-17(18)19-16-12-10-11-15(4-2)14-16/h10-12,14H,3-9,13H2,1-2H3
InChIKeyLGGREIMRIHOOMM-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.91
Rot. Bonds9

About (3-ethylphenyl) nonanoate

(3-ethylphenyl) nonanoate (PubChem CID 91711448) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (3-ethylphenyl) nonanoate.

Molecular Properties

Compound Name(3-ethylphenyl) nonanoate
PubChem CID91711448
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(3-ethylphenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1cccc(CC)c1
InChIInChI=1S/C17H26O2/c1-3-5-6-7-8-9-13-17(18)19-16-12-10-11-15(4-2)14-16/h10-12,14H,3-9,13H2,1-2H3
InChIKeyLGGREIMRIHOOMM-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
(3-carbonochloridoylphenyl) undecanoate
CID 141114189
1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91711379
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of (3-ethylphenyl) nonanoate?
The IUPAC name of (3-ethylphenyl) nonanoate (CID 91711448) is (3-ethylphenyl) nonanoate.
What is the SMILES notation for (3-ethylphenyl) nonanoate?
The canonical SMILES for (3-ethylphenyl) nonanoate is CCCCCCCCC(=O)Oc1cccc(CC)c1.
What is the InChIKey of (3-ethylphenyl) nonanoate?
The InChIKey is LGGREIMRIHOOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-6-7-8-9-13-17(18)19-16-12-10-11-15(4-2)14-16/h10-12,14H,3-9,13H2,1-2H3.
What are the key properties of (3-ethylphenyl) nonanoate?
(3-ethylphenyl) nonanoate has a molecular weight of 262.39 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl) nonanoate is sourced from PubChem (CID 91711448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).