octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid

C32H52O4 — CID 174890269

IUPACoctadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.O=C(O)CC=Cc1ccccc1
InChIInChI=1S/C22H42O2.C10H10O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;11-10(12)8-4-7-9-5-2-1-3-6-9/h2,4-20H2,1,3H3;1-7H,8H2,(H,11,12)
InChIKeyMFNAALGHVXTPJW-UHFFFAOYSA-N
MW500.76 g/mol
LogP9.54
Rot. Bonds21

About octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid

octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid (PubChem CID 174890269) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid.

Molecular Properties

Compound Nameoctadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
PubChem CID174890269
Molecular FormulaC32H52O4
Molecular Weight500.76 g/mol
Exact Mass500.39
IUPAC Nameoctadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
SMILESC=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.O=C(O)CC=Cc1ccccc1
InChIInChI=1S/C22H42O2.C10H10O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;11-10(12)8-4-7-9-5-2-1-3-6-9/h2,4-20H2,1,3H3;1-7H,8H2,(H,11,12)
InChIKeyMFNAALGHVXTPJW-UHFFFAOYSA-N
XLogP9.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 59.54
H-Bond Donors ≤ 51
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'}

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Related Compounds

dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate
CID 67906893
hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87766071
1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate
CID 21392908
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88665483
butyl 4-phenylbut-3-enoate
CID 575894

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid?
The IUPAC name of octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid (CID 174890269) is octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid.
What is the SMILES notation for octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid?
The canonical SMILES for octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid is C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.O=C(O)CC=Cc1ccccc1.
What is the InChIKey of octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid?
The InChIKey is MFNAALGHVXTPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C10H10O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;11-10(12)8-4-7-9-5-2-1-3-6-9/h2,4-20H2,1,3H3;1-7H,8H2,(H,11,12).
What are the key properties of octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid?
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid has a molecular weight of 500.76 g/mol, XLogP of 9.54, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid is sourced from PubChem (CID 174890269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).