1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one

C37H46O4 — CID 142213438

IUPAC1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one
SMILESC=C(C)/C=C\C(C)=C/C.C=C(C)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.CC(=O)C(C)(C)O
InChIInChI=1S/C23H22O2.C9H14.C5H10O2/c1-18(2)21-13-22(24-16-19-9-5-3-6-10-19)15-23(14-21)25-17-20-11-7-4-8-12-20;1-5-9(4)7-6-8(2)3;1-4(6)5(2,3)7/h3-15H,1,16-17H2,2H3;5-7H,2H2,1,3-4H3;7H,1-3H3/b;7-6-,9-5-;
InChIKeyMHBDJBZIOPCQBR-AIRSJLMGSA-N
MW554.77 g/mol
LogP9.31
Rot. Bonds10

About 1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one

1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one (PubChem CID 142213438) has the molecular formula C37H46O4 and a molecular weight of 554.77 g/mol. Its IUPAC name is 1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one
PubChem CID142213438
Molecular FormulaC37H46O4
Molecular Weight554.77 g/mol
Exact Mass554.34
IUPAC Name1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one
SMILESC=C(C)/C=C\C(C)=C/C.C=C(C)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.CC(=O)C(C)(C)O
InChIInChI=1S/C23H22O2.C9H14.C5H10O2/c1-18(2)21-13-22(24-16-19-9-5-3-6-10-19)15-23(14-21)25-17-20-11-7-4-8-12-20;1-5-9(4)7-6-8(2)3;1-4(6)5(2,3)7/h3-15H,1,16-17H2,2H3;5-7H,2H2,1,3-4H3;7H,1-3H3/b;7-6-,9-5-;
InChIKeyMHBDJBZIOPCQBR-AIRSJLMGSA-N
XLogP9.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butylbenzene;ethane;1-methyl-3-phenylmethoxy-5-prop-1-en-2-ylbenzene;(3Z,5E)-2-methyl-5-prop-1-en-2-ylhepta-1,3,5-triene
CID 142213545
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
3,5-bis(phenylmethoxy)benzoate
CID 6986896
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
1-(3-methyl-5-phenylmethoxyphenyl)ethanone
CID 67988335
4-phenylmethoxybenzoic acid
CID 68896574
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
3-(1-methoxyethenyl)-5-phenylmethoxyphenol
CID 67489270
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
3-fluoro-5-phenylmethoxybenzoic acid
CID 18971714

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one?
The IUPAC name of 1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one (CID 142213438) is 1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for 1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for 1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one is C=C(C)/C=C\C(C)=C/C.C=C(C)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.CC(=O)C(C)(C)O.
What is the InChIKey of 1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one?
The InChIKey is MHBDJBZIOPCQBR-AIRSJLMGSA-N. The full InChI is InChI=1S/C23H22O2.C9H14.C5H10O2/c1-18(2)21-13-22(24-16-19-9-5-3-6-10-19)15-23(14-21)25-17-20-11-7-4-8-12-20;1-5-9(4)7-6-8(2)3;1-4(6)5(2,3)7/h3-15H,1,16-17H2,2H3;5-7H,2H2,1,3-4H3;7H,1-3H3/b;7-6-,9-5-;.
What are the key properties of 1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one?
1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one has a molecular weight of 554.77 g/mol, XLogP of 9.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzene;(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 142213438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).