CID 160738602

C38H63BBrO3 — CID 160738602

IUPAC—
SMILESC.C=C(C)C(O)CCC#CC.CC#CCC/C=C(\C)CCC(C)=O.CC#CCCBr.CC#CCCC.CC#CCCO.[B].[H][2H]
InChIInChI=1S/C12H18O.C9H14O.C6H10.C5H7Br.C5H8O.CH4.B.H2/c1-4-5-6-7-8-11(2)9-10-12(3)13;1-4-5-6-7-9(10)8(2)3;1-3-5-6-4-2;2*1-2-3-4-5-6;;;/h8H,6-7,9-10H2,1-3H3;9-10H,2,6-7H2,1,3H3;3,5H2,1-2H3;4-5H2,1H3;6H,4-5H2,1H3;1H4;;1H/b11-8+;;;;;;;/i;;;;;;;1+1
InChIKeyYSKCUGGEFOAISZ-FKVSIPOCSA-N
MW659.64 g/mol
LogP9.33
Rot. Bonds11

About CID 160738602

CID 160738602 (PubChem CID 160738602) has the molecular formula C38H63BBrO3 and a molecular weight of 659.64 g/mol.

Molecular Properties

Compound NameCID 160738602
PubChem CID160738602
Molecular FormulaC38H63BBrO3
Molecular Weight659.64 g/mol
Exact Mass658.41
IUPAC Name—
SMILESC.C=C(C)C(O)CCC#CC.CC#CCC/C=C(\C)CCC(C)=O.CC#CCCBr.CC#CCCC.CC#CCCO.[B].[H][2H]
InChIInChI=1S/C12H18O.C9H14O.C6H10.C5H7Br.C5H8O.CH4.B.H2/c1-4-5-6-7-8-11(2)9-10-12(3)13;1-4-5-6-7-9(10)8(2)3;1-3-5-6-4-2;2*1-2-3-4-5-6;;;/h8H,6-7,9-10H2,1-3H3;9-10H,2,6-7H2,1,3H3;3,5H2,1-2H3;4-5H2,1H3;6H,4-5H2,1H3;1H4;;1H/b11-8+;;;;;;;/i;;;;;;;1+1
InChIKeyYSKCUGGEFOAISZ-FKVSIPOCSA-N
XLogP9.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.64
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 160738602?
The IUPAC name of CID 160738602 (CID 160738602) is not available.
What is the SMILES notation for CID 160738602?
The canonical SMILES for CID 160738602 is C.C=C(C)C(O)CCC#CC.CC#CCC/C=C(\C)CCC(C)=O.CC#CCCBr.CC#CCCC.CC#CCCO.[B].[H][2H].
What is the InChIKey of CID 160738602?
The InChIKey is YSKCUGGEFOAISZ-FKVSIPOCSA-N. The full InChI is InChI=1S/C12H18O.C9H14O.C6H10.C5H7Br.C5H8O.CH4.B.H2/c1-4-5-6-7-8-11(2)9-10-12(3)13;1-4-5-6-7-9(10)8(2)3;1-3-5-6-4-2;2*1-2-3-4-5-6;;;/h8H,6-7,9-10H2,1-3H3;9-10H,2,6-7H2,1,3H3;3,5H2,1-2H3;4-5H2,1H3;6H,4-5H2,1H3;1H4;;1H/b11-8+;;;;;;;/i;;;;;;;1+1.
What are the key properties of CID 160738602?
CID 160738602 has a molecular weight of 659.64 g/mol, XLogP of 9.33, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160738602 is sourced from PubChem (CID 160738602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).