[[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene

C44H64O3 — CID 67327525

IUPAC[[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene
SMILESCCC=CCCO[C@H](COCCCCCCCCCCCCCCCC)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H64O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-28-36-45-38-43(46-37-29-8-6-4-2)39-47-44(40-30-22-19-23-31-40,41-32-24-20-25-33-41)42-34-26-21-27-35-42/h6,8,19-27,30-35,43H,3-5,7,9-18,28-29,36-39H2,1-2H3/t43-/m1/s1
InChIKeyQKELIPFGYDDTFT-VZUYHUTRSA-N
MW640.99 g/mol
LogP12.23
Rot. Bonds28

About [[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene

[[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene (PubChem CID 67327525) has the molecular formula C44H64O3 and a molecular weight of 640.99 g/mol. Its IUPAC name is [[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene.

Molecular Properties

Compound Name[[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene
PubChem CID67327525
Molecular FormulaC44H64O3
Molecular Weight640.99 g/mol
Exact Mass640.49
IUPAC Name[[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene
SMILESCCC=CCCO[C@H](COCCCCCCCCCCCCCCCC)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H64O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-28-36-45-38-43(46-37-29-8-6-4-2)39-47-44(40-30-22-19-23-31-40,41-32-24-20-25-33-41)42-34-26-21-27-35-42/h6,8,19-27,30-35,43H,3-5,7,9-18,28-29,36-39H2,1-2H3/t43-/m1/s1
InChIKeyQKELIPFGYDDTFT-VZUYHUTRSA-N
XLogP12.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.99
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene
CID 100961937
[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
N,N-dimethyl-2-octadeca-9,12-dienoxy-3-trityloxypropan-1-amine
CID 76749824
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
CID 118667697
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-octadecoxypropan-2-yl]oxy-dimethylphosphane
CID 118667700
(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-octoxypropane-2-thiol
CID 10051358
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773

Frequently Asked Questions

What is the IUPAC name of [[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene?
The IUPAC name of [[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene (CID 67327525) is [[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene.
What is the SMILES notation for [[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene?
The canonical SMILES for [[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene is CCC=CCCO[C@H](COCCCCCCCCCCCCCCCC)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene?
The InChIKey is QKELIPFGYDDTFT-VZUYHUTRSA-N. The full InChI is InChI=1S/C44H64O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-28-36-45-38-43(46-37-29-8-6-4-2)39-47-44(40-30-22-19-23-31-40,41-32-24-20-25-33-41)42-34-26-21-27-35-42/h6,8,19-27,30-35,43H,3-5,7,9-18,28-29,36-39H2,1-2H3/t43-/m1/s1.
What are the key properties of [[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene?
[[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene has a molecular weight of 640.99 g/mol, XLogP of 12.23, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-3-hexadecoxy-2-hex-3-enoxypropoxy]-diphenylmethyl]benzene is sourced from PubChem (CID 67327525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).