methyl 3-(2-dodecylphenyl)prop-2-enoate

C22H34O2 — CID 54457299

IUPACmethyl 3-(2-dodecylphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCc1ccccc1C=CC(=O)OC
InChIInChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-15-20-16-13-14-17-21(20)18-19-22(23)24-2/h13-14,16-19H,3-12,15H2,1-2H3
InChIKeyWZCKLLQNQZUTME-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.34
Rot. Bonds13

About methyl 3-(2-dodecylphenyl)prop-2-enoate

methyl 3-(2-dodecylphenyl)prop-2-enoate (PubChem CID 54457299) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is methyl 3-(2-dodecylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-dodecylphenyl)prop-2-enoate
PubChem CID54457299
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Namemethyl 3-(2-dodecylphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCc1ccccc1C=CC(=O)OC
InChIInChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-15-20-16-13-14-17-21(20)18-19-22(23)24-2/h13-14,16-19H,3-12,15H2,1-2H3
InChIKeyWZCKLLQNQZUTME-UHFFFAOYSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.34
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'}

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Related Compounds

tert-butyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54421954
methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 67120808
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate
CID 15467784
ethyl (2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoate
CID 142405628
(2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoic acid
CID 135262732
1-nonyl-2-(2-phenylethenyl)benzene
CID 91593587
(E)-3-(2-pentylphenyl)prop-2-enal
CID 22717371
1-pentadecyl-2-[(E)-pent-1-enyl]benzene
CID 21273097
(E)-6-(2-nonylphenyl)hex-5-enoic acid
CID 21273106
methyl 3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]propanoate
CID 102577172
carbonic acid;1,2-dioctylbenzene
CID 174715227

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-dodecylphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(2-dodecylphenyl)prop-2-enoate (CID 54457299) is methyl 3-(2-dodecylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-dodecylphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-dodecylphenyl)prop-2-enoate is CCCCCCCCCCCCc1ccccc1C=CC(=O)OC.
What is the InChIKey of methyl 3-(2-dodecylphenyl)prop-2-enoate?
The InChIKey is WZCKLLQNQZUTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-15-20-16-13-14-17-21(20)18-19-22(23)24-2/h13-14,16-19H,3-12,15H2,1-2H3.
What are the key properties of methyl 3-(2-dodecylphenyl)prop-2-enoate?
methyl 3-(2-dodecylphenyl)prop-2-enoate has a molecular weight of 330.51 g/mol, XLogP of 6.34, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-dodecylphenyl)prop-2-enoate is sourced from PubChem (CID 54457299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).