phenyl 3-methylundecanoate

C18H28O2 — CID 175110466

IUPACphenyl 3-methylundecanoate
SMILESCCCCCCCCC(C)CC(=O)Oc1ccccc1
InChIInChI=1S/C18H28O2/c1-3-4-5-6-7-9-12-16(2)15-18(19)20-17-13-10-8-11-14-17/h8,10-11,13-14,16H,3-7,9,12,15H2,1-2H3
InChIKeyCYZALHLQTMDHQH-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.37
Rot. Bonds10

About phenyl 3-methylundecanoate

phenyl 3-methylundecanoate (PubChem CID 175110466) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is phenyl 3-methylundecanoate.

Molecular Properties

Compound Namephenyl 3-methylundecanoate
PubChem CID175110466
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Namephenyl 3-methylundecanoate
SMILESCCCCCCCCC(C)CC(=O)Oc1ccccc1
InChIInChI=1S/C18H28O2/c1-3-4-5-6-7-9-12-16(2)15-18(19)20-17-13-10-8-11-14-17/h8,10-11,13-14,16H,3-7,9,12,15H2,1-2H3
InChIKeyCYZALHLQTMDHQH-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.37
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

phenyl 3-ethylpentadecanoate
CID 70007424
phenyl 4-hexyldodecanoate
CID 130176668
phenyl 3-hydroxyheptanoate
CID 174418768
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
phenyl 11-amino-10-methylundecanoate;hydrochloride
CID 174630388
phenyl 3,5-dimethylheptanoate
CID 142632376
mercury;phenyl octadecanoate
CID 158061503
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of phenyl 3-methylundecanoate?
The IUPAC name of phenyl 3-methylundecanoate (CID 175110466) is phenyl 3-methylundecanoate.
What is the SMILES notation for phenyl 3-methylundecanoate?
The canonical SMILES for phenyl 3-methylundecanoate is CCCCCCCCC(C)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-methylundecanoate?
The InChIKey is CYZALHLQTMDHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-4-5-6-7-9-12-16(2)15-18(19)20-17-13-10-8-11-14-17/h8,10-11,13-14,16H,3-7,9,12,15H2,1-2H3.
What are the key properties of phenyl 3-methylundecanoate?
phenyl 3-methylundecanoate has a molecular weight of 276.42 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methylundecanoate is sourced from PubChem (CID 175110466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).