(2-octadecylphenyl) 2-methylprop-2-enoate

C28H46O2 — CID 141143341

IUPAC(2-octadecylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccccc1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24-27(26)30-28(29)25(2)3/h20-21,23-24H,2,4-19,22H2,1,3H3
InChIKeyYOIUROUUCMULMQ-UHFFFAOYSA-N
MW414.67 g/mol
LogP8.97
Rot. Bonds19

About (2-octadecylphenyl) 2-methylprop-2-enoate

(2-octadecylphenyl) 2-methylprop-2-enoate (PubChem CID 141143341) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is (2-octadecylphenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-octadecylphenyl) 2-methylprop-2-enoate
PubChem CID141143341
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Name(2-octadecylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccccc1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24-27(26)30-28(29)25(2)3/h20-21,23-24H,2,4-19,22H2,1,3H3
InChIKeyYOIUROUUCMULMQ-UHFFFAOYSA-N
XLogP8.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 58.97
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

(2-propylphenyl) 2-methylprop-2-enoate
CID 22709190
(2-hexylphenyl) propanoate
CID 173224312
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(2-hexadecylphenyl) prop-2-enoate
CID 141143244
ethyl (2-heptylphenyl) carbonate
CID 67181360
octyl (2-pentylphenyl) carbonate
CID 67181173
butyl (2-decylphenyl) carbonate
CID 67182932
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
(2-butylphenyl) heptanoate
CID 174752074
(2-dodecylphenyl) 2-phosphanyloxyacetate
CID 19783925

Frequently Asked Questions

What is the IUPAC name of (2-octadecylphenyl) 2-methylprop-2-enoate?
The IUPAC name of (2-octadecylphenyl) 2-methylprop-2-enoate (CID 141143341) is (2-octadecylphenyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-octadecylphenyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-octadecylphenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccccc1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-octadecylphenyl) 2-methylprop-2-enoate?
The InChIKey is YOIUROUUCMULMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24-27(26)30-28(29)25(2)3/h20-21,23-24H,2,4-19,22H2,1,3H3.
What are the key properties of (2-octadecylphenyl) 2-methylprop-2-enoate?
(2-octadecylphenyl) 2-methylprop-2-enoate has a molecular weight of 414.67 g/mol, XLogP of 8.97, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octadecylphenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 141143341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).