CID 158777032

C33H79IO10 — CID 158777032

IUPAC—
SMILESC.C.C.C.C.C.C.C.C.C.C=C(CC(C)=O)C(=O)OCCCCCC(=O)OC(C)C(=O)OCC(COC)(COC)COC.[3H]I
InChIInChI=1S/C23H38O10.10CH4.HI/c1-17(12-18(2)24)21(26)31-11-9-7-8-10-20(25)33-19(3)22(27)32-16-23(13-28-4,14-29-5)15-30-6;;;;;;;;;;;/h19H,1,7-16H2,2-6H3;10*1H4;1H/i/hT
InChIKeyIQPBMMHSXSCTBS-MNYXATJNSA-N
MW764.90 g/mol
LogP9.00
Rot. Bonds19

About CID 158777032

CID 158777032 (PubChem CID 158777032) has the molecular formula C33H79IO10 and a molecular weight of 764.90 g/mol.

Molecular Properties

Compound NameCID 158777032
PubChem CID158777032
Molecular FormulaC33H79IO10
Molecular Weight764.90 g/mol
Exact Mass764.48
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.C.C.C=C(CC(C)=O)C(=O)OCCCCCC(=O)OC(C)C(=O)OCC(COC)(COC)COC.[3H]I
InChIInChI=1S/C23H38O10.10CH4.HI/c1-17(12-18(2)24)21(26)31-11-9-7-8-10-20(25)33-19(3)22(27)32-16-23(13-28-4,14-29-5)15-30-6;;;;;;;;;;;/h19H,1,7-16H2,2-6H3;10*1H4;1H/i/hT
InChIKeyIQPBMMHSXSCTBS-MNYXATJNSA-N
XLogP9.00
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.90
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 161451458
CID 161451458
[6-[1-(methoxymethoxy)-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate
CID 59648745
methane;[1-[3-methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 158649110
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
[3-[2-(2-hydroxyacetyl)oxypropanoyloxy]-2,2-bis[2-(2-hydroxyacetyl)oxypropanoyloxymethyl]propyl] 2-(2-hydroxyacetyl)oxypropanoate
CID 118909267
bis(7-methyloctyl) 2-methylidenebutanedioate
CID 89414973
[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide
CID 138401878
bis(3-oxobutan-2-yl) decanedioate
CID 91738909
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 158777032?
The IUPAC name of CID 158777032 (CID 158777032) is not available.
What is the SMILES notation for CID 158777032?
The canonical SMILES for CID 158777032 is C.C.C.C.C.C.C.C.C.C.C=C(CC(C)=O)C(=O)OCCCCCC(=O)OC(C)C(=O)OCC(COC)(COC)COC.[3H]I.
What is the InChIKey of CID 158777032?
The InChIKey is IQPBMMHSXSCTBS-MNYXATJNSA-N. The full InChI is InChI=1S/C23H38O10.10CH4.HI/c1-17(12-18(2)24)21(26)31-11-9-7-8-10-20(25)33-19(3)22(27)32-16-23(13-28-4,14-29-5)15-30-6;;;;;;;;;;;/h19H,1,7-16H2,2-6H3;10*1H4;1H/i/hT.
What are the key properties of CID 158777032?
CID 158777032 has a molecular weight of 764.90 g/mol, XLogP of 9.00, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158777032 is sourced from PubChem (CID 158777032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).