CID 58400380

C14H17BO4 — CID 58400380

IUPAC—
SMILESCCC/C=C/C=C/C=C\[B-]12OC(=O)C[C+]1CC(=O)O2
InChIInChI=1S/C14H17BO4/c1-2-3-4-5-6-7-8-9-15-12(10-13(16)18-15)11-14(17)19-15/h4-9H,2-3,10-11H2,1H3/b5-4+,7-6+,9-8-
InChIKeyBQHCKXONUNWVQP-GBXKULHUSA-N
MW260.10 g/mol
LogP2.44
Rot. Bonds5

About CID 58400380

CID 58400380 (PubChem CID 58400380) has the molecular formula C14H17BO4 and a molecular weight of 260.10 g/mol.

Molecular Properties

Compound NameCID 58400380
PubChem CID58400380
Molecular FormulaC14H17BO4
Molecular Weight260.10 g/mol
Exact Mass260.12
IUPAC Name—
SMILESCCC/C=C/C=C/C=C\[B-]12OC(=O)C[C+]1CC(=O)O2
InChIInChI=1S/C14H17BO4/c1-2-3-4-5-6-7-8-9-15-12(10-13(16)18-15)11-14(17)19-15/h4-9H,2-3,10-11H2,1H3/b5-4+,7-6+,9-8-
InChIKeyBQHCKXONUNWVQP-GBXKULHUSA-N
XLogP2.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.10
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 58400380 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 161085985
CID 161085985
(4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one
CID 131873050
(4E)-octa-2,4-dienal
CID 175603405
3-octa-2,4-dienyloxolane-2,5-dione
CID 153403981
2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 88917974
(E)-hex-2-enal
CID 158800846
(2Z,4Z,6E)-deca-2,4,6-triene;ethane;methane
CID 178167851
octa-2,4-dien-1-amine
CID 3847298
(3Z,5E)-nona-3,5-dien-1-yne
CID 100974514
(3E)-nona-3,5-dien-2-one
CID 131243861
docosa-4,7,10,14,16,18-hexaenoic acid
CID 123967025
(10E,12Z)-hexadeca-10,12-dienal
CID 10922550

Frequently Asked Questions

What is the IUPAC name of CID 58400380?
The IUPAC name of CID 58400380 (CID 58400380) is not available.
What is the SMILES notation for CID 58400380?
The canonical SMILES for CID 58400380 is CCC/C=C/C=C/C=C\[B-]12OC(=O)C[C+]1CC(=O)O2.
What is the InChIKey of CID 58400380?
The InChIKey is BQHCKXONUNWVQP-GBXKULHUSA-N. The full InChI is InChI=1S/C14H17BO4/c1-2-3-4-5-6-7-8-9-15-12(10-13(16)18-15)11-14(17)19-15/h4-9H,2-3,10-11H2,1H3/b5-4+,7-6+,9-8-.
What are the key properties of CID 58400380?
CID 58400380 has a molecular weight of 260.10 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58400380 is sourced from PubChem (CID 58400380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).