ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen

C94H143BrO10 — CID 161283195

IUPACethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen
SMILESCC#CC#COC(COCCCCCCCCCCCCCCCC)COC(c1ccccc1)(c1ccccc1)c1ccccc1.CCCCCCCCCCCCCCCCCOCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)CCCCCCBr.CCOC=O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C43H56O3.C39H56O3.C9H17BrO2.C3H6O2.4H2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-28-35-44-37-42(45-36-27-6-4-2)38-46-43(39-29-21-18-22-30-39,40-31-23-19-24-32-40)41-33-25-20-26-34-41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-41-33-38(40)34-42-39(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37;1-2-12-9(11)7-5-3-4-6-8-10;1-2-5-3-4;;;;/h18-26,29-34,42H,3,5,7-17,28,35,37-38H2,1-2H3;16-24,26-31,38,40H,2-15,25,32-34H2,1H3;2-8H2,1H3;3H,2H2,1H3;4*1H
InChIKeyVFJCKOVFGOQQNH-UHFFFAOYSA-N
MW1513.07 g/mol
LogP25.16
Rot. Bonds57

About ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen

ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen (PubChem CID 161283195) has the molecular formula C94H143BrO10 and a molecular weight of 1513.07 g/mol. Its IUPAC name is ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen.

Molecular Properties

Compound Nameethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen
PubChem CID161283195
Molecular FormulaC94H143BrO10
Molecular Weight1513.07 g/mol
Exact Mass1510.99
IUPAC Nameethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen
SMILESCC#CC#COC(COCCCCCCCCCCCCCCCC)COC(c1ccccc1)(c1ccccc1)c1ccccc1.CCCCCCCCCCCCCCCCCOCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)CCCCCCBr.CCOC=O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C43H56O3.C39H56O3.C9H17BrO2.C3H6O2.4H2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-28-35-44-37-42(45-36-27-6-4-2)38-46-43(39-29-21-18-22-30-39,40-31-23-19-24-32-40)41-33-25-20-26-34-41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-41-33-38(40)34-42-39(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37;1-2-12-9(11)7-5-3-4-6-8-10;1-2-5-3-4;;;;/h18-26,29-34,42H,3,5,7-17,28,35,37-38H2,1-2H3;16-24,26-31,38,40H,2-15,25,32-34H2,1H3;2-8H2,1H3;3H,2H2,1H3;4*1H
InChIKeyVFJCKOVFGOQQNH-UHFFFAOYSA-N
XLogP25.16
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds57
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001513.07
LogP ≤ 525.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen with MolForge

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Related Compounds

ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol
CID 162210371
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
CID 71409528
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847
(2R)-1-icosoxy-3-trityloxypropan-2-ol
CID 67327008
(2-hydroxy-3-trityloxypropyl) octadec-9-enoate
CID 54480434
[(2S)-2-hexadecanoyloxy-3-trityloxypropyl] hexadecanoate
CID 10819187
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] octadecanoate
CID 11115011
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
CID 118667697
(2R)-1,2-dihydroxydocosan-5-one;(2R)-2-hydroxy-1-trityloxydocosan-5-one
CID 164956694

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen?
The IUPAC name of ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen (CID 161283195) is ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen.
What is the SMILES notation for ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen?
The canonical SMILES for ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen is CC#CC#COC(COCCCCCCCCCCCCCCCC)COC(c1ccccc1)(c1ccccc1)c1ccccc1.CCCCCCCCCCCCCCCCCOCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.CCOC(=O)CCCCCCBr.CCOC=O.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen?
The InChIKey is VFJCKOVFGOQQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56O3.C39H56O3.C9H17BrO2.C3H6O2.4H2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-28-35-44-37-42(45-36-27-6-4-2)38-46-43(39-29-21-18-22-30-39,40-31-23-19-24-32-40)41-33-25-20-26-34-41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-41-33-38(40)34-42-39(35-26-19-16-20-27-35,36-28-21-17-22-29-36)37-30-23-18-24-31-37;1-2-12-9(11)7-5-3-4-6-8-10;1-2-5-3-4;;;;/h18-26,29-34,42H,3,5,7-17,28,35,37-38H2,1-2H3;16-24,26-31,38,40H,2-15,25,32-34H2,1H3;2-8H2,1H3;3H,2H2,1H3;4*1H.
What are the key properties of ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen?
ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen has a molecular weight of 1513.07 g/mol, XLogP of 25.16, 57 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromoheptanoate;ethyl formate;1-heptadecoxy-3-trityloxypropan-2-ol;[(3-hexadecoxy-2-penta-1,3-diynoxypropoxy)-diphenylmethyl]benzene;molecular hydrogen is sourced from PubChem (CID 161283195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).