(4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate

C32H58O4 — CID 174315980

IUPAC(4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCCCCCCCCCCCC)C(OC(=O)C=C)C(C)CCC
InChIInChI=1S/C32H58O4/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29(35-30(33)8-3)32(28(5)26-7-2)36-31(34)9-4/h8-9,28-29,32H,3-4,6-7,10-27H2,1-2,5H3
InChIKeyBTKMGOJGPUXKRA-UHFFFAOYSA-N
MW506.81 g/mol
LogP9.66
Rot. Bonds26

About (4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate

(4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate (PubChem CID 174315980) has the molecular formula C32H58O4 and a molecular weight of 506.81 g/mol. Its IUPAC name is (4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate
PubChem CID174315980
Molecular FormulaC32H58O4
Molecular Weight506.81 g/mol
Exact Mass506.43
IUPAC Name(4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCCCCCCCCCCCCCCCCCC)C(OC(=O)C=C)C(C)CCC
InChIInChI=1S/C32H58O4/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29(35-30(33)8-3)32(28(5)26-7-2)36-31(34)9-4/h8-9,28-29,32H,3-4,6-7,10-27H2,1-2,5H3
InChIKeyBTKMGOJGPUXKRA-UHFFFAOYSA-N
XLogP9.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

pentadecan-4-yl prop-2-enoate
CID 543287
heptadecan-8-yl prop-2-enoate
CID 121420657
1-prop-2-enoyloxyheptyl prop-2-enoate
CID 54470865
octadecan-6-yl prop-2-enoate
CID 91523695
1-prop-2-enoyloxydocosyl prop-2-enoate
CID 168863323
2-(10-prop-2-enoyloxyoctadecan-9-yloxy)acetic acid
CID 88522335
tridecan-5-yl prop-2-enoate
CID 141073146
1-hydroxyoctyl prop-2-enoate
CID 22340227
1-iodotridecyl prop-2-enoate
CID 90218413
dodecan-3-yl prop-2-enoate
CID 543279
[(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate
CID 118117975
1-(propan-2-ylamino)octyl prop-2-enoate
CID 23460629

Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate?
The IUPAC name of (4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate (CID 174315980) is (4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate.
What is the SMILES notation for (4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate?
The canonical SMILES for (4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate is C=CC(=O)OC(CCCCCCCCCCCCCCCCCCC)C(OC(=O)C=C)C(C)CCC.
What is the InChIKey of (4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate?
The InChIKey is BTKMGOJGPUXKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O4/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29(35-30(33)8-3)32(28(5)26-7-2)36-31(34)9-4/h8-9,28-29,32H,3-4,6-7,10-27H2,1-2,5H3.
What are the key properties of (4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate?
(4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate has a molecular weight of 506.81 g/mol, XLogP of 9.66, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate is sourced from PubChem (CID 174315980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).