(3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium

C17H18CrO5 — CID 134999157

IUPAC(3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium
SMILESCCCCC1=Cc2c(CO)cccc2CO1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C14H18O2.3CO.Cr/c1-2-3-7-13-8-14-11(9-15)5-4-6-12(14)10-16-13;3*1-2;/h4-6,8,15H,2-3,7,9-10H2,1H3;;;;
InChIKeyCHQKTPDEWFPQPF-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.13
Rot. Bonds4

About (3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium

(3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium (PubChem CID 134999157) has the molecular formula C17H18CrO5 and a molecular weight of 354.32 g/mol. Its IUPAC name is (3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium.

Molecular Properties

Compound Name(3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium
PubChem CID134999157
Molecular FormulaC17H18CrO5
Molecular Weight354.32 g/mol
Exact Mass354.06
IUPAC Name(3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium
SMILESCCCCC1=Cc2c(CO)cccc2CO1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C14H18O2.3CO.Cr/c1-2-3-7-13-8-14-11(9-15)5-4-6-12(14)10-16-13;3*1-2;/h4-6,8,15H,2-3,7,9-10H2,1H3;;;;
InChIKeyCHQKTPDEWFPQPF-UHFFFAOYSA-N
XLogP3.13
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium?
The IUPAC name of (3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium (CID 134999157) is (3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium.
What is the SMILES notation for (3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium?
The canonical SMILES for (3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium is CCCCC1=Cc2c(CO)cccc2CO1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of (3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium?
The InChIKey is CHQKTPDEWFPQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2.3CO.Cr/c1-2-3-7-13-8-14-11(9-15)5-4-6-12(14)10-16-13;3*1-2;/h4-6,8,15H,2-3,7,9-10H2,1H3;;;;.
What are the key properties of (3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium?
(3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium has a molecular weight of 354.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-1H-isochromen-5-yl)methanol;carbon monoxide;chromium is sourced from PubChem (CID 134999157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).