7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol

C25H32O4 — CID 57058058

IUPAC7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol
SMILESCCC(O)(C=CC=C(C)c1cccc(OCc2ccc(CO)c(CO)c2)c1)CC
InChIInChI=1S/C25H32O4/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/h6-15,26-28H,4-5,16-18H2,1-3H3
InChIKeyOQWVSCCJZONDIX-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.76
Rot. Bonds10

About 7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol

7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol (PubChem CID 57058058) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol.

Molecular Properties

Compound Name7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol
PubChem CID57058058
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol
SMILESCCC(O)(C=CC=C(C)c1cccc(OCc2ccc(CO)c(CO)c2)c1)CC
InChIInChI=1S/C25H32O4/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/h6-15,26-28H,4-5,16-18H2,1-3H3
InChIKeyOQWVSCCJZONDIX-UHFFFAOYSA-N
XLogP4.76
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid
CID 87950418
(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol
CID 87435429
[4-[[3-[(E)-6-ethyloct-2-en-2-yl]phenoxy]methyl]-2-(hydroxymethyl)phenyl]methanol
CID 141024330
7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethylnona-4,6-dien-3-ol
CID 54086470
1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol
CID 87950408
4-[[3-[(3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-3-yl]phenoxy]methyl]phthalic acid
CID 87950019
4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1-cyclopropylhex-3-en-1-ol
CID 54148992
(4E,6E)-7-[5-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-3-yl]-3-ethylnona-4,6-dien-3-ol
CID 86759394
4-[[3-[(E)-6-ethyl-6-hydroxyoct-2-en-4-yn-2-yl]phenoxy]methyl]phthalic acid
CID 87950178
2-[4-[(3-acetylphenoxy)methyl]phenyl]acetic acid
CID 105344808
7-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-3-ethyl-4-methylnona-4,6-dien-3-ol
CID 91285718
CID 86759337
CID 86759337

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol?
The IUPAC name of 7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol (CID 57058058) is 7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol.
What is the SMILES notation for 7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol?
The canonical SMILES for 7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol is CCC(O)(C=CC=C(C)c1cccc(OCc2ccc(CO)c(CO)c2)c1)CC.
What is the InChIKey of 7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol?
The InChIKey is OQWVSCCJZONDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/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/h6-15,26-28H,4-5,16-18H2,1-3H3.
What are the key properties of 7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol?
7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol has a molecular weight of 396.53 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol is sourced from PubChem (CID 57058058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).