dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate

C27H34O6 — CID 23439723

IUPACdimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(COc2cccc(/C(C)=C\CCCCC(C)(C)O)c2)cc1C(=O)OC
InChIInChI=1S/C27H34O6/c1-19(10-7-6-8-15-27(2,3)30)21-11-9-12-22(17-21)33-18-20-13-14-23(25(28)31-4)24(16-20)26(29)32-5/h9-14,16-17,30H,6-8,15,18H2,1-5H3/b19-10-
InChIKeySRCVZUYCHSXYFU-GRSHGNNSSA-N
MW454.56 g/mol
LogP5.57
Rot. Bonds11

About dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate

dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate (PubChem CID 23439723) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate
PubChem CID23439723
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Namedimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(COc2cccc(/C(C)=C\CCCCC(C)(C)O)c2)cc1C(=O)OC
InChIInChI=1S/C27H34O6/c1-19(10-7-6-8-15-27(2,3)30)21-11-9-12-22(17-21)33-18-20-13-14-23(25(28)31-4)24(16-20)26(29)32-5/h9-14,16-17,30H,6-8,15,18H2,1-5H3/b19-10-
InChIKeySRCVZUYCHSXYFU-GRSHGNNSSA-N
XLogP5.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate 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
4-[[3-[(2Z,4E)-6-ethyl-6-hydroxyocta-2,4-dien-2-yl]phenoxy]methyl]phthalic acid
CID 87950418
dimethyl 4-[[3-[[3,4-bis(methoxycarbonyl)phenyl]methoxy]-5-(bromomethyl)phenoxy]methyl]benzene-1,2-dicarboxylate
CID 23255606
methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate
CID 142051772
(E)-3-(3-phenylmethoxyphenyl)but-2-enoic acid
CID 68732642
[4-[[3-[(E)-6-ethyloct-2-en-2-yl]phenoxy]methyl]-2-(hydroxymethyl)phenyl]methanol
CID 141024330
methyl 2-cyano-5-(quinoxalin-6-yloxymethyl)benzoate
CID 167779864
1-(5-chloropent-2-en-2-yl)-3-(trifluoromethoxy)benzene
CID 79593116
methyl 2-amino-4-(phenoxymethyl)benzoate;hydrochloride
CID 68962145
(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol
CID 87435429
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483
methyl 3-(4-oxobutoxy)benzoate
CID 25169734

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate (CID 23439723) is dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate is COC(=O)c1ccc(COc2cccc(/C(C)=C\CCCCC(C)(C)O)c2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate?
The InChIKey is SRCVZUYCHSXYFU-GRSHGNNSSA-N. The full InChI is InChI=1S/C27H34O6/c1-19(10-7-6-8-15-27(2,3)30)21-11-9-12-22(17-21)33-18-20-13-14-23(25(28)31-4)24(16-20)26(29)32-5/h9-14,16-17,30H,6-8,15,18H2,1-5H3/b19-10-.
What are the key properties of dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate?
dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate has a molecular weight of 454.56 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[[3-[(Z)-8-hydroxy-8-methylnon-2-en-2-yl]phenoxy]methyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 23439723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).