CID 161451458

C25H60BIO8 — CID 161451458

IUPAC—
SMILESC.C.C.C.C.C.C.C.C=C(CC(C)=O)C(=O)OCCCCCC(=O)OC(C)C(=O)OCOC.[2H][B].[3H]I
InChIInChI=1S/C17H26O8.8CH4.BH.HI/c1-12(10-13(2)18)16(20)23-9-7-5-6-8-15(19)25-14(3)17(21)24-11-22-4;;;;;;;;;;/h14H,1,5-11H2,2-4H3;8*1H4;2*1H/i;;;;;;;;;1D;/hT
InChIKeyMHTYMOPYPMSVEL-QIZBFLDXSA-N
MW629.48 g/mol
LogP6.76
Rot. Bonds13

About CID 161451458

CID 161451458 (PubChem CID 161451458) has the molecular formula C25H60BIO8 and a molecular weight of 629.48 g/mol.

Molecular Properties

Compound NameCID 161451458
PubChem CID161451458
Molecular FormulaC25H60BIO8
Molecular Weight629.48 g/mol
Exact Mass629.36
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.C=C(CC(C)=O)C(=O)OCCCCCC(=O)OC(C)C(=O)OCOC.[2H][B].[3H]I
InChIInChI=1S/C17H26O8.8CH4.BH.HI/c1-12(10-13(2)18)16(20)23-9-7-5-6-8-15(19)25-14(3)17(21)24-11-22-4;;;;;;;;;;/h14H,1,5-11H2,2-4H3;8*1H4;2*1H/i;;;;;;;;;1D;/hT
InChIKeyMHTYMOPYPMSVEL-QIZBFLDXSA-N
XLogP6.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.48
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate
CID 59648745
CID 158777032
CID 158777032
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
bis(7-methyloctyl) 2-methylidenebutanedioate
CID 89414973
1-O-(1-methoxypropan-2-yl) 4-O-octyl 2-methylidenebutanedioate
CID 155255429
[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide
CID 138401878
bis(3-oxobutan-2-yl) decanedioate
CID 91738909
methane;methoxymethyl 3-oxobutanoate
CID 158766940
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
propan-2-yl 6-[[4-(methoxymethyl)dithiolan-4-yl]methoxycarbonyloxy]hexanoate
CID 130184556
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301

Frequently Asked Questions

What is the IUPAC name of CID 161451458?
The IUPAC name of CID 161451458 (CID 161451458) is not available.
What is the SMILES notation for CID 161451458?
The canonical SMILES for CID 161451458 is C.C.C.C.C.C.C.C.C=C(CC(C)=O)C(=O)OCCCCCC(=O)OC(C)C(=O)OCOC.[2H][B].[3H]I.
What is the InChIKey of CID 161451458?
The InChIKey is MHTYMOPYPMSVEL-QIZBFLDXSA-N. The full InChI is InChI=1S/C17H26O8.8CH4.BH.HI/c1-12(10-13(2)18)16(20)23-9-7-5-6-8-15(19)25-14(3)17(21)24-11-22-4;;;;;;;;;;/h14H,1,5-11H2,2-4H3;8*1H4;2*1H/i;;;;;;;;;1D;/hT.
What are the key properties of CID 161451458?
CID 161451458 has a molecular weight of 629.48 g/mol, XLogP of 6.76, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161451458 is sourced from PubChem (CID 161451458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).