(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate

C31H58O6 — CID 158117843

IUPAC(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate
SMILESC=CC(=O)OC(CCCCCCCCCCCC)(OCCCCCCCCCCCC)OC(=O)C=C.O
InChIInChI=1S/C31H56O5.H2O/c1-5-9-11-13-15-17-19-21-23-25-27-31(35-29(32)7-3,36-30(33)8-4)34-28-26-24-22-20-18-16-14-12-10-6-2;/h7-8H,3-6,9-28H2,1-2H3;1H2
InChIKeyLYDXWAOKWDSNLR-UHFFFAOYSA-N
MW526.80 g/mol
LogP8.52
Rot. Bonds27

About (1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate

(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate (PubChem CID 158117843) has the molecular formula C31H58O6 and a molecular weight of 526.80 g/mol. Its IUPAC name is (1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate.

Molecular Properties

Compound Name(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate
PubChem CID158117843
Molecular FormulaC31H58O6
Molecular Weight526.80 g/mol
Exact Mass526.42
IUPAC Name(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate
SMILESC=CC(=O)OC(CCCCCCCCCCCC)(OCCCCCCCCCCCC)OC(=O)C=C.O
InChIInChI=1S/C31H56O5.H2O/c1-5-9-11-13-15-17-19-21-23-25-27-31(35-29(32)7-3,36-30(33)8-4)34-28-26-24-22-20-18-16-14-12-10-6-2;/h7-8H,3-6,9-28H2,1-2H3;1H2
InChIKeyLYDXWAOKWDSNLR-UHFFFAOYSA-N
XLogP8.52
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.80
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
tert-butyl prop-2-enoate;1-dodecylperoxydodecane
CID 158045908
(3-ethyl-4,4-dimethyldecan-3-yl) prop-2-enoate
CID 164546468
tert-butyl prop-2-enoate;octadecyl prop-2-enoate
CID 175813699
sodium 2-methanidylhexadecan-2-yl prop-2-enoate
CID 175848544
decyl prop-2-enoate
CID 162172023
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
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

Frequently Asked Questions

What is the IUPAC name of (1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate?
The IUPAC name of (1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate (CID 158117843) is (1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate.
What is the SMILES notation for (1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate?
The canonical SMILES for (1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate is C=CC(=O)OC(CCCCCCCCCCCC)(OCCCCCCCCCCCC)OC(=O)C=C.O.
What is the InChIKey of (1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate?
The InChIKey is LYDXWAOKWDSNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O5.H2O/c1-5-9-11-13-15-17-19-21-23-25-27-31(35-29(32)7-3,36-30(33)8-4)34-28-26-24-22-20-18-16-14-12-10-6-2;/h7-8H,3-6,9-28H2,1-2H3;1H2.
What are the key properties of (1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate?
(1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate has a molecular weight of 526.80 g/mol, XLogP of 8.52, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecoxy-1-prop-2-enoyloxytridecyl) prop-2-enoate;hydrate is sourced from PubChem (CID 158117843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).