(3-dodecoxy-3-hydroxypropyl) prop-2-enoate

C18H34O4 — CID 87625374

IUPAC(3-dodecoxy-3-hydroxypropyl) prop-2-enoate
SMILESC=CC(=O)OCCC(O)OCCCCCCCCCCCC
InChIInChI=1S/C18H34O4/c1-3-5-6-7-8-9-10-11-12-13-15-21-18(20)14-16-22-17(19)4-2/h4,18,20H,2-3,5-16H2,1H3
InChIKeyGERCTIYUFJWFIY-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.36
Rot. Bonds16

About (3-dodecoxy-3-hydroxypropyl) prop-2-enoate

(3-dodecoxy-3-hydroxypropyl) prop-2-enoate (PubChem CID 87625374) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is (3-dodecoxy-3-hydroxypropyl) prop-2-enoate.

Molecular Properties

Compound Name(3-dodecoxy-3-hydroxypropyl) prop-2-enoate
PubChem CID87625374
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name(3-dodecoxy-3-hydroxypropyl) prop-2-enoate
SMILESC=CC(=O)OCCC(O)OCCCCCCCCCCCC
InChIInChI=1S/C18H34O4/c1-3-5-6-7-8-9-10-11-12-13-15-21-18(20)14-16-22-17(19)4-2/h4,18,20H,2-3,5-16H2,1H3
InChIKeyGERCTIYUFJWFIY-UHFFFAOYSA-N
XLogP4.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
3-hydroxyheptadecyl prop-2-enoate
CID 89438234
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168

Frequently Asked Questions

What is the IUPAC name of (3-dodecoxy-3-hydroxypropyl) prop-2-enoate?
The IUPAC name of (3-dodecoxy-3-hydroxypropyl) prop-2-enoate (CID 87625374) is (3-dodecoxy-3-hydroxypropyl) prop-2-enoate.
What is the SMILES notation for (3-dodecoxy-3-hydroxypropyl) prop-2-enoate?
The canonical SMILES for (3-dodecoxy-3-hydroxypropyl) prop-2-enoate is C=CC(=O)OCCC(O)OCCCCCCCCCCCC.
What is the InChIKey of (3-dodecoxy-3-hydroxypropyl) prop-2-enoate?
The InChIKey is GERCTIYUFJWFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-3-5-6-7-8-9-10-11-12-13-15-21-18(20)14-16-22-17(19)4-2/h4,18,20H,2-3,5-16H2,1H3.
What are the key properties of (3-dodecoxy-3-hydroxypropyl) prop-2-enoate?
(3-dodecoxy-3-hydroxypropyl) prop-2-enoate has a molecular weight of 314.47 g/mol, XLogP of 4.36, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecoxy-3-hydroxypropyl) prop-2-enoate is sourced from PubChem (CID 87625374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).