tert-butyl 3-(2-dodecylphenyl)prop-2-enoate

C25H40O2 — CID 54421954

IUPACtert-butyl 3-(2-dodecylphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCc1ccccc1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C25H40O2/c1-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19-23(22)20-21-24(26)27-25(2,3)4/h15-16,18-21H,5-14,17H2,1-4H3
InChIKeyWBKYYNJPRVZDRL-UHFFFAOYSA-N
MW372.59 g/mol
LogP7.50
Rot. Bonds13

About tert-butyl 3-(2-dodecylphenyl)prop-2-enoate

tert-butyl 3-(2-dodecylphenyl)prop-2-enoate (PubChem CID 54421954) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is tert-butyl 3-(2-dodecylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(2-dodecylphenyl)prop-2-enoate
PubChem CID54421954
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Nametert-butyl 3-(2-dodecylphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCc1ccccc1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C25H40O2/c1-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19-23(22)20-21-24(26)27-25(2,3)4/h15-16,18-21H,5-14,17H2,1-4H3
InChIKeyWBKYYNJPRVZDRL-UHFFFAOYSA-N
XLogP7.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.50
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

methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
ethyl (2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoate
CID 142405628
(2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoic acid
CID 135262732
(E)-3-(2-pentylphenyl)prop-2-enal
CID 22717371
1-nonyl-2-(2-phenylethenyl)benzene
CID 91593587
1-pentadecyl-2-[(E)-pent-1-enyl]benzene
CID 21273097
tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
CID 89085119
(E)-6-(2-nonylphenyl)hex-5-enoic acid
CID 21273106
methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 67120808
tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate
CID 15617409
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-dodecylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(2-dodecylphenyl)prop-2-enoate (CID 54421954) is tert-butyl 3-(2-dodecylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(2-dodecylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(2-dodecylphenyl)prop-2-enoate is CCCCCCCCCCCCc1ccccc1C=CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-dodecylphenyl)prop-2-enoate?
The InChIKey is WBKYYNJPRVZDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19-23(22)20-21-24(26)27-25(2,3)4/h15-16,18-21H,5-14,17H2,1-4H3.
What are the key properties of tert-butyl 3-(2-dodecylphenyl)prop-2-enoate?
tert-butyl 3-(2-dodecylphenyl)prop-2-enoate has a molecular weight of 372.59 g/mol, XLogP of 7.50, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-dodecylphenyl)prop-2-enoate is sourced from PubChem (CID 54421954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).