ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate

C25H32O5 — CID 141024320

IUPACethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate
SMILESCCCC=CCC(C(=O)OCC)c1cccc(OCc2ccc(CO)c(CO)c2)c1
InChIInChI=1S/C25H32O5/c1-3-5-6-7-11-24(25(28)29-4-2)20-9-8-10-23(15-20)30-18-19-12-13-21(16-26)22(14-19)17-27/h6-10,12-15,24,26-27H,3-5,11,16-18H2,1-2H3
InChIKeyIIXKYYXVDGJRNF-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.64
Rot. Bonds12

About ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate

ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate (PubChem CID 141024320) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate.

Molecular Properties

Compound Nameethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate
PubChem CID141024320
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Nameethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate
SMILESCCCC=CCC(C(=O)OCC)c1cccc(OCc2ccc(CO)c(CO)c2)c1
InChIInChI=1S/C25H32O5/c1-3-5-6-7-11-24(25(28)29-4-2)20-9-8-10-23(15-20)30-18-19-12-13-21(16-26)22(14-19)17-27/h6-10,12-15,24,26-27H,3-5,11,16-18H2,1-2H3
InChIKeyIIXKYYXVDGJRNF-UHFFFAOYSA-N
XLogP4.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-ethoxy-2-oxo-1-(3-phenylmethoxyphenyl)ethyl]azanium
CID 7046932
[4-[[3-[(E)-6-ethyloct-2-en-2-yl]phenoxy]methyl]-2-(hydroxymethyl)phenyl]methanol
CID 141024330
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1-cyclopropylhex-3-en-1-ol
CID 54148992
7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol
CID 57058058
[(1S)-3-ethoxy-3-oxo-1-(3-phenylmethoxyphenyl)propyl]azanium
CID 7046970
(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol
CID 87435429
ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate
CID 171250199
1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol
CID 87950408
(1R)-1-[3-[(3,4-dimethylphenyl)methoxy]phenyl]ethanol
CID 55190777
ethyl 4-[(3-acetylphenoxy)methyl]benzoate
CID 925874
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate?
The IUPAC name of ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate (CID 141024320) is ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate.
What is the SMILES notation for ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate?
The canonical SMILES for ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate is CCCC=CCC(C(=O)OCC)c1cccc(OCc2ccc(CO)c(CO)c2)c1.
What is the InChIKey of ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate?
The InChIKey is IIXKYYXVDGJRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-3-5-6-7-11-24(25(28)29-4-2)20-9-8-10-23(15-20)30-18-19-12-13-21(16-26)22(14-19)17-27/h6-10,12-15,24,26-27H,3-5,11,16-18H2,1-2H3.
What are the key properties of ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate?
ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate has a molecular weight of 412.53 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate is sourced from PubChem (CID 141024320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).