(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol

C25H30O4 — CID 87435429

IUPAC(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol
SMILESCCC(O)(C#C/C=C(/C)c1cccc(OCc2ccc(CO)c(CO)c2)c1)CC
InChIInChI=1S/C25H30O4/c1-4-25(28,5-2)13-7-8-19(3)21-9-6-10-24(15-21)29-18-20-11-12-22(16-26)23(14-20)17-27/h6,8-12,14-15,26-28H,4-5,16-18H2,1-3H3/b19-8-
InChIKeyDTOLIBFLEFMRIJ-UWVJOHFNSA-N
MW394.51 g/mol
LogP4.21
Rot. Bonds8

About (Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol

(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol (PubChem CID 87435429) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol.

Molecular Properties

Compound Name(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol
PubChem CID87435429
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol
SMILESCCC(O)(C#C/C=C(/C)c1cccc(OCc2ccc(CO)c(CO)c2)c1)CC
InChIInChI=1S/C25H30O4/c1-4-25(28,5-2)13-7-8-19(3)21-9-6-10-24(15-21)29-18-20-11-12-22(16-26)23(14-20)17-27/h6,8-12,14-15,26-28H,4-5,16-18H2,1-3H3/b19-8-
InChIKeyDTOLIBFLEFMRIJ-UWVJOHFNSA-N
XLogP4.21
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol with MolForge

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Related Compounds

4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid
CID 87950178
7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol
CID 57058058
[4-[[3-[(E)-6-ethyloct-2-en-2-yl]phenoxy]methyl]-2-(hydroxymethyl)phenyl]methanol
CID 141024330
1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol
CID 87950408
4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1-cyclopropylhex-3-en-1-ol
CID 54148992
4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid
CID 87950418
2-[4-[(3-acetylphenoxy)methyl]phenyl]acetic acid
CID 105344808
2-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-en-1-ol
CID 118140792
7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol
CID 91285718
dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate
CID 23439723
2-fluoro-5-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882215
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol?
The IUPAC name of (Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol (CID 87435429) is (Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol.
What is the SMILES notation for (Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol?
The canonical SMILES for (Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol is CCC(O)(C#C/C=C(/C)c1cccc(OCc2ccc(CO)c(CO)c2)c1)CC.
What is the InChIKey of (Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol?
The InChIKey is DTOLIBFLEFMRIJ-UWVJOHFNSA-N. The full InChI is InChI=1S/C25H30O4/c1-4-25(28,5-2)13-7-8-19(3)21-9-6-10-24(15-21)29-18-20-11-12-22(16-26)23(14-20)17-27/h6,8-12,14-15,26-28H,4-5,16-18H2,1-3H3/b19-8-.
What are the key properties of (Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol?
(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol has a molecular weight of 394.51 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol is sourced from PubChem (CID 87435429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).