carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol

C41H61NO5 — CID 71409528

IUPACcarbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.NC(=O)O
InChIInChI=1S/C40H58O3.CH3NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-42-34-39(41)35-43-40(36-27-20-17-21-28-36,37-29-22-18-23-30-37)38-31-24-19-25-32-38;2-1(3)4/h17-25,27-32,39,41H,2-16,26,33-35H2,1H3;2H2,(H,3,4)
InChIKeyPRVBTYJVXUPALR-UHFFFAOYSA-N
MW647.94 g/mol
LogP10.26
Rot. Bonds25

About carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol

carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol (PubChem CID 71409528) has the molecular formula C41H61NO5 and a molecular weight of 647.94 g/mol. Its IUPAC name is carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol.

Molecular Properties

Compound Namecarbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
PubChem CID71409528
Molecular FormulaC41H61NO5
Molecular Weight647.94 g/mol
Exact Mass647.45
IUPAC Namecarbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.NC(=O)O
InChIInChI=1S/C40H58O3.CH3NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-42-34-39(41)35-43-40(36-27-20-17-21-28-36,37-29-22-18-23-30-37)38-31-24-19-25-32-38;2-1(3)4/h17-25,27-32,39,41H,2-16,26,33-35H2,1H3;2H2,(H,3,4)
InChIKeyPRVBTYJVXUPALR-UHFFFAOYSA-N
XLogP10.26
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.94
LogP ≤ 510.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
ethyl 5-bromopentanoate;ethyl 5-(1-hexadecoxy-3-trityloxypropan-2-yl)oxypentanoate;1-hexadecoxy-3-trityloxypropan-2-ol
CID 162210371
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
CID 118667697
methyl (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
1-trityloxyoctadecan-2-ol
CID 10436974
1-non-8-enoxy-3-trityloxypropan-2-ol
CID 168868350
[(3-octadecoxy-2-phenoxypropoxy)-diphenylmethyl]benzene
CID 154476961
(2-hydroxy-3-trityloxypropyl) octadec-9-enoate
CID 54480434
1-hexadecoxy-3-trityloxypropan-2-one
CID 21299162

Frequently Asked Questions

What is the IUPAC name of carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol?
The IUPAC name of carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol (CID 71409528) is carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol.
What is the SMILES notation for carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol?
The canonical SMILES for carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol is CCCCCCCCCCCCCCCCCCOCC(O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.NC(=O)O.
What is the InChIKey of carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol?
The InChIKey is PRVBTYJVXUPALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O3.CH3NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-42-34-39(41)35-43-40(36-27-20-17-21-28-36,37-29-22-18-23-30-37)38-31-24-19-25-32-38;2-1(3)4/h17-25,27-32,39,41H,2-16,26,33-35H2,1H3;2H2,(H,3,4).
What are the key properties of carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol?
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol has a molecular weight of 647.94 g/mol, XLogP of 10.26, 25 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol is sourced from PubChem (CID 71409528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).