methyl 3-phenylundecanoate

C18H28O2 — CID 608715

IUPACmethyl 3-phenylundecanoate
SMILESCCCCCCCCC(CC(=O)OC)c1ccccc1
InChIInChI=1S/C18H28O2/c1-3-4-5-6-7-9-14-17(15-18(19)20-2)16-12-10-8-11-13-16/h8,10-13,17H,3-7,9,14-15H2,1-2H3
InChIKeyUKLBIDMLDUQRDS-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.08
Rot. Bonds10

About methyl 3-phenylundecanoate

methyl 3-phenylundecanoate (PubChem CID 608715) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is methyl 3-phenylundecanoate.

Molecular Properties

Compound Namemethyl 3-phenylundecanoate
PubChem CID608715
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Namemethyl 3-phenylundecanoate
SMILESCCCCCCCCC(CC(=O)OC)c1ccccc1
InChIInChI=1S/C18H28O2/c1-3-4-5-6-7-9-14-17(15-18(19)20-2)16-12-10-8-11-13-16/h8,10-13,17H,3-7,9,14-15H2,1-2H3
InChIKeyUKLBIDMLDUQRDS-UHFFFAOYSA-N
XLogP5.08
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 ≤ 55.08
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

1,1-diamino-4-phenylhexadecan-2-one
CID 70443579
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
4-phenyldodecanoic acid
CID 67722235
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
bis(3-phenyldecyl) carbonate
CID 67180027
7-phenyldodecyl hydrogen carbonate
CID 67181032
4-phenylnonane-2-thione
CID 23365648
methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695
2-phenylheptyl hydrogen carbonate
CID 67179630

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylundecanoate?
The IUPAC name of methyl 3-phenylundecanoate (CID 608715) is methyl 3-phenylundecanoate.
What is the SMILES notation for methyl 3-phenylundecanoate?
The canonical SMILES for methyl 3-phenylundecanoate is CCCCCCCCC(CC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-phenylundecanoate?
The InChIKey is UKLBIDMLDUQRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-4-5-6-7-9-14-17(15-18(19)20-2)16-12-10-8-11-13-16/h8,10-13,17H,3-7,9,14-15H2,1-2H3.
What are the key properties of methyl 3-phenylundecanoate?
methyl 3-phenylundecanoate has a molecular weight of 276.42 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylundecanoate is sourced from PubChem (CID 608715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).