phenyl 2-methylidenenonanoate

C16H22O2 — CID 102083402

IUPACphenyl 2-methylidenenonanoate
SMILESC=C(CCCCCCC)C(=O)Oc1ccccc1
InChIInChI=1S/C16H22O2/c1-3-4-5-6-8-11-14(2)16(17)18-15-12-9-7-10-13-15/h7,9-10,12-13H,2-6,8,11H2,1H3
InChIKeyZWSHYIMXPRQXQT-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.51
Rot. Bonds8

About phenyl 2-methylidenenonanoate

phenyl 2-methylidenenonanoate (PubChem CID 102083402) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is phenyl 2-methylidenenonanoate.

Molecular Properties

Compound Namephenyl 2-methylidenenonanoate
PubChem CID102083402
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namephenyl 2-methylidenenonanoate
SMILESC=C(CCCCCCC)C(=O)Oc1ccccc1
InChIInChI=1S/C16H22O2/c1-3-4-5-6-8-11-14(2)16(17)18-15-12-9-7-10-13-15/h7,9-10,12-13H,2-6,8,11H2,1H3
InChIKeyZWSHYIMXPRQXQT-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
[4-(1-cyano-2-phenylethenyl)phenyl] 2-methylideneoctanoate
CID 175516278
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
(2-methylphenyl) 2-methylidenehexanoate
CID 139998276
phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate
CID 101339146
(2Z)-2-(1-phenoxypropylidene)undecanoic acid
CID 66669493
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875

Frequently Asked Questions

What is the IUPAC name of phenyl 2-methylidenenonanoate?
The IUPAC name of phenyl 2-methylidenenonanoate (CID 102083402) is phenyl 2-methylidenenonanoate.
What is the SMILES notation for phenyl 2-methylidenenonanoate?
The canonical SMILES for phenyl 2-methylidenenonanoate is C=C(CCCCCCC)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-methylidenenonanoate?
The InChIKey is ZWSHYIMXPRQXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-4-5-6-8-11-14(2)16(17)18-15-12-9-7-10-13-15/h7,9-10,12-13H,2-6,8,11H2,1H3.
What are the key properties of phenyl 2-methylidenenonanoate?
phenyl 2-methylidenenonanoate has a molecular weight of 246.35 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methylidenenonanoate is sourced from PubChem (CID 102083402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).