CID 174041474

C17H32BNO4 — CID 174041474

IUPAC—
SMILES[B]C(C)C(N=O)C(OC(C)CCC(C)C)[C@@H]1CCC(O)C(O)C1
InChIInChI=1S/C17H32BNO4/c1-10(2)5-6-11(3)23-17(16(19-22)12(4)18)13-7-8-14(20)15(21)9-13/h10-17,20-21H,5-9H2,1-4H3/t11?,12?,13-,14?,15?,16?,17?/m1/s1
InChIKeyHMVKIDWJHFLBIY-AVVBZMGYSA-N
MW325.26 g/mol
LogP2.83
Rot. Bonds9

About CID 174041474

CID 174041474 (PubChem CID 174041474) has the molecular formula C17H32BNO4 and a molecular weight of 325.26 g/mol.

Molecular Properties

Compound NameCID 174041474
PubChem CID174041474
Molecular FormulaC17H32BNO4
Molecular Weight325.26 g/mol
Exact Mass325.24
IUPAC Name—
SMILES[B]C(C)C(N=O)C(OC(C)CCC(C)C)[C@@H]1CCC(O)C(O)C1
InChIInChI=1S/C17H32BNO4/c1-10(2)5-6-11(3)23-17(16(19-22)12(4)18)13-7-8-14(20)15(21)9-13/h10-17,20-21H,5-9H2,1-4H3/t11?,12?,13-,14?,15?,16?,17?/m1/s1
InChIKeyHMVKIDWJHFLBIY-AVVBZMGYSA-N
XLogP2.83
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1S)-4-[(3R)-6-methylheptan-3-yl]cyclohexane-1,2-diol
CID 67935409
2-(3-methylbutoxy)-4-propan-2-ylcyclohexan-1-ol
CID 62708284
2-(4-methylpentyl)-4-propan-2-ylcyclohexan-1-ol
CID 83161089
2-cyclopropyl-6-methylheptan-3-one
CID 114966781
2-octan-2-yloxy-4-propan-2-ylcyclohexan-1-ol
CID 55192847
2-methyl-6-propan-2-yloxyheptane
CID 158226475
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
2-hexan-2-yloxy-5-methylhexane
CID 91272362
1-[4-methyl-1-(4-propan-2-ylcyclohexyl)pentyl]-4-propan-2-ylcyclohexane
CID 59268412
bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate
CID 138630127
tris(3-methylbutyl) cyclohexane-1,2,4-tricarboxylate
CID 66984673
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534

Frequently Asked Questions

What is the IUPAC name of CID 174041474?
The IUPAC name of CID 174041474 (CID 174041474) is not available.
What is the SMILES notation for CID 174041474?
The canonical SMILES for CID 174041474 is [B]C(C)C(N=O)C(OC(C)CCC(C)C)[C@@H]1CCC(O)C(O)C1.
What is the InChIKey of CID 174041474?
The InChIKey is HMVKIDWJHFLBIY-AVVBZMGYSA-N. The full InChI is InChI=1S/C17H32BNO4/c1-10(2)5-6-11(3)23-17(16(19-22)12(4)18)13-7-8-14(20)15(21)9-13/h10-17,20-21H,5-9H2,1-4H3/t11?,12?,13-,14?,15?,16?,17?/m1/s1.
What are the key properties of CID 174041474?
CID 174041474 has a molecular weight of 325.26 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174041474 is sourced from PubChem (CID 174041474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).