phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate

C25H32O3 — CID 101339146

IUPACphenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate
SMILESC=C(C[C@H](CCCCCCC)OCc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C25H32O3/c1-3-4-5-6-11-18-24(27-20-22-14-9-7-10-15-22)19-21(2)25(26)28-23-16-12-8-13-17-23/h7-10,12-17,24H,2-6,11,18-20H2,1H3/t24-/m0/s1
InChIKeyYDXPWQPQQYUITJ-DEOSSOPVSA-N
MW380.53 g/mol
LogP6.48
Rot. Bonds13

About phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate

phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate (PubChem CID 101339146) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate.

Molecular Properties

Compound Namephenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate
PubChem CID101339146
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Namephenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate
SMILESC=C(C[C@H](CCCCCCC)OCc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C25H32O3/c1-3-4-5-6-11-18-24(27-20-22-14-9-7-10-15-22)19-21(2)25(26)28-23-16-12-8-13-17-23/h7-10,12-17,24H,2-6,11,18-20H2,1H3/t24-/m0/s1
InChIKeyYDXPWQPQQYUITJ-DEOSSOPVSA-N
XLogP6.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate?
The IUPAC name of phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate (CID 101339146) is phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate.
What is the SMILES notation for phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate?
The canonical SMILES for phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate is C=C(C[C@H](CCCCCCC)OCc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate?
The InChIKey is YDXPWQPQQYUITJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H32O3/c1-3-4-5-6-11-18-24(27-20-22-14-9-7-10-15-22)19-21(2)25(26)28-23-16-12-8-13-17-23/h7-10,12-17,24H,2-6,11,18-20H2,1H3/t24-/m0/s1.
What are the key properties of phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate?
phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate has a molecular weight of 380.53 g/mol, XLogP of 6.48, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (4S)-2-methylidene-4-phenylmethoxyundecanoate is sourced from PubChem (CID 101339146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).