2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one

C25H38O5 — CID 68852515

IUPAC2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one
SMILESCCCCCCCCCCCCOC1(/C=C/c2ccc(OC)cc2)OCC(=O)CO1
InChIInChI=1S/C25H38O5/c1-3-4-5-6-7-8-9-10-11-12-19-28-25(29-20-23(26)21-30-25)18-17-22-13-15-24(27-2)16-14-22/h13-18H,3-12,19-21H2,1-2H3/b18-17+
InChIKeyFVPPOQMXKFKOPS-ISLYRVAYSA-N
MW418.57 g/mol
LogP5.92
Rot. Bonds15

About 2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one

2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one (PubChem CID 68852515) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one.

Molecular Properties

Compound Name2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one
PubChem CID68852515
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one
SMILESCCCCCCCCCCCCOC1(/C=C/c2ccc(OC)cc2)OCC(=O)CO1
InChIInChI=1S/C25H38O5/c1-3-4-5-6-7-8-9-10-11-12-19-28-25(29-20-23(26)21-30-25)18-17-22-13-15-24(27-2)16-14-22/h13-18H,3-12,19-21H2,1-2H3/b18-17+
InChIKeyFVPPOQMXKFKOPS-ISLYRVAYSA-N
XLogP5.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate
CID 67944883
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
1-methoxy-4-tetradecoxybenzene
CID 91712423
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
pentyl (E)-3-(4-methoxyphenyl)prop-2-enoate;tetrapentacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153-heptaheptacontayne
CID 163634936
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
(3Z,6Z)-3-[(4-hexoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 67601643
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 100917126

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one?
The IUPAC name of 2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one (CID 68852515) is 2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one.
What is the SMILES notation for 2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one?
The canonical SMILES for 2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one is CCCCCCCCCCCCOC1(/C=C/c2ccc(OC)cc2)OCC(=O)CO1.
What is the InChIKey of 2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one?
The InChIKey is FVPPOQMXKFKOPS-ISLYRVAYSA-N. The full InChI is InChI=1S/C25H38O5/c1-3-4-5-6-7-8-9-10-11-12-19-28-25(29-20-23(26)21-30-25)18-17-22-13-15-24(27-2)16-14-22/h13-18H,3-12,19-21H2,1-2H3/b18-17+.
What are the key properties of 2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one?
2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one has a molecular weight of 418.57 g/mol, XLogP of 5.92, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one is sourced from PubChem (CID 68852515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).