CID 163810914

C18H27BIO3 — CID 163810914

IUPAC—
SMILESCCCCCC1[B]C(OC2=CC(OC(C)=O)CC(I)=C2)CCC1
InChIInChI=1S/C18H27BIO3/c1-3-4-5-7-14-8-6-9-18(19-14)23-17-11-15(20)10-16(12-17)22-13(2)21/h11-12,14,16,18H,3-10H2,1-2H3
InChIKeyWASIRDLVPZDKPL-UHFFFAOYSA-N
MW429.13 g/mol
LogP5.12
Rot. Bonds7

About CID 163810914

CID 163810914 (PubChem CID 163810914) has the molecular formula C18H27BIO3 and a molecular weight of 429.13 g/mol.

Molecular Properties

Compound NameCID 163810914
PubChem CID163810914
Molecular FormulaC18H27BIO3
Molecular Weight429.13 g/mol
Exact Mass429.11
IUPAC Name—
SMILESCCCCCC1[B]C(OC2=CC(OC(C)=O)CC(I)=C2)CCC1
InChIInChI=1S/C18H27BIO3/c1-3-4-5-7-14-8-6-9-18(19-14)23-17-11-15(20)10-16(12-17)22-13(2)21/h11-12,14,16,18H,3-10H2,1-2H3
InChIKeyWASIRDLVPZDKPL-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.13
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1-[(2S,6S)-6-ethyloxan-2-yl]oct-1-en-2-yl] acetate
CID 102409938

Frequently Asked Questions

What is the IUPAC name of CID 163810914?
The IUPAC name of CID 163810914 (CID 163810914) is not available.
What is the SMILES notation for CID 163810914?
The canonical SMILES for CID 163810914 is CCCCCC1[B]C(OC2=CC(OC(C)=O)CC(I)=C2)CCC1.
What is the InChIKey of CID 163810914?
The InChIKey is WASIRDLVPZDKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BIO3/c1-3-4-5-7-14-8-6-9-18(19-14)23-17-11-15(20)10-16(12-17)22-13(2)21/h11-12,14,16,18H,3-10H2,1-2H3.
What are the key properties of CID 163810914?
CID 163810914 has a molecular weight of 429.13 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163810914 is sourced from PubChem (CID 163810914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).