[3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene

C39H46O5 — CID 166897060

IUPAC[3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene
SMILESC=CCC(OC)C(OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(C)COCc1ccccc1
InChIInChI=1S/C39H46O5/c1-4-17-36(40-3)38(43-29-34-22-13-7-14-23-34)39(44-30-35-24-15-8-16-25-35)37(42-28-33-20-11-6-12-21-33)31(2)26-41-27-32-18-9-5-10-19-32/h4-16,18-25,31,36-39H,1,17,26-30H2,2-3H3
InChIKeyOBDJHHUSBNTCNN-UHFFFAOYSA-N
MW594.79 g/mol
LogP8.19
Rot. Bonds20

About [3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene

[3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene (PubChem CID 166897060) has the molecular formula C39H46O5 and a molecular weight of 594.79 g/mol. Its IUPAC name is [3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene.

Molecular Properties

Compound Name[3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene
PubChem CID166897060
Molecular FormulaC39H46O5
Molecular Weight594.79 g/mol
Exact Mass594.33
IUPAC Name[3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene
SMILESC=CCC(OC)C(OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(C)COCc1ccccc1
InChIInChI=1S/C39H46O5/c1-4-17-36(40-3)38(43-29-34-22-13-7-14-23-34)39(44-30-35-24-15-8-16-25-35)37(42-28-33-20-11-6-12-21-33)31(2)26-41-27-32-18-9-5-10-19-32/h4-16,18-25,31,36-39H,1,17,26-30H2,2-3H3
InChIKeyOBDJHHUSBNTCNN-UHFFFAOYSA-N
XLogP8.19
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-en-1-ol
CID 11078744
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
CID 54752965
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
[(2R)-2-[(1R)-1-methoxy-2-prop-2-enoxyethyl]but-3-enoxy]methylbenzene
CID 102578151
tert-butyl-[(2S,3S,4R,5S,6S)-2-methoxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptoxy]-diphenylsilane
CID 11556737
[(2R,3R,4R,5S,6S)-6-acetyloxy-1,3,4,5-tetrakis(phenylmethoxy)oct-7-en-2-yl] acetate
CID 24857975

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene?
The IUPAC name of [3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene (CID 166897060) is [3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene.
What is the SMILES notation for [3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene?
The canonical SMILES for [3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene is C=CCC(OC)C(OCc1ccccc1)C(OCc1ccccc1)C(OCc1ccccc1)C(C)COCc1ccccc1.
What is the InChIKey of [3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene?
The InChIKey is OBDJHHUSBNTCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O5/c1-4-17-36(40-3)38(43-29-34-22-13-7-14-23-34)39(44-30-35-24-15-8-16-25-35)37(42-28-33-20-11-6-12-21-33)31(2)26-41-27-32-18-9-5-10-19-32/h4-16,18-25,31,36-39H,1,17,26-30H2,2-3H3.
What are the key properties of [3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene?
[3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene has a molecular weight of 594.79 g/mol, XLogP of 8.19, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-1-[2-methyl-1,3-bis(phenylmethoxy)propyl]-2-phenylmethoxyhex-5-enoxy]methylbenzene is sourced from PubChem (CID 166897060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).