(3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate

C18H32O5 — CID 172640442

IUPAC(3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate
SMILESC=CC(=O)OC(CO)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C18H32O5/c1-3-5-6-7-8-9-10-11-12-13-18(21)22-15-16(14-19)23-17(20)4-2/h4,16,19H,2-3,5-15H2,1H3
InChIKeyPRVBFMWWSRBUNL-UHFFFAOYSA-N
MW328.45 g/mol
LogP3.54
Rot. Bonds15

About (3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate

(3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate (PubChem CID 172640442) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate.

Molecular Properties

Compound Name(3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate
PubChem CID172640442
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate
SMILESC=CC(=O)OC(CO)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C18H32O5/c1-3-5-6-7-8-9-10-11-12-13-18(21)22-15-16(14-19)23-17(20)4-2/h4,16,19H,2-3,5-15H2,1H3
InChIKeyPRVBFMWWSRBUNL-UHFFFAOYSA-N
XLogP3.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate?
The IUPAC name of (3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate (CID 172640442) is (3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate.
What is the SMILES notation for (3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate?
The canonical SMILES for (3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate is C=CC(=O)OC(CO)COC(=O)CCCCCCCCCCC.
What is the InChIKey of (3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate?
The InChIKey is PRVBFMWWSRBUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-3-5-6-7-8-9-10-11-12-13-18(21)22-15-16(14-19)23-17(20)4-2/h4,16,19H,2-3,5-15H2,1H3.
What are the key properties of (3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate?
(3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate has a molecular weight of 328.45 g/mol, XLogP of 3.54, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-prop-2-enoyloxypropyl) dodecanoate is sourced from PubChem (CID 172640442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).