carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron

C16H18FeO4 — CID 72975119

IUPACcarbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron
SMILESCC1=CC(COC2C=CCC2(C)C)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H18O.3CO.Fe/c1-10-7-11(8-10)9-14-12-5-4-6-13(12,2)3;3*1-2;/h4-5,7-8,12H,6,9H2,1-3H3;;;;
InChIKeyPSSBHNHXCBYCMN-UHFFFAOYSA-N
MW330.16 g/mol
LogP3.13
Rot. Bonds3

About carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron

carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron (PubChem CID 72975119) has the molecular formula C16H18FeO4 and a molecular weight of 330.16 g/mol. Its IUPAC name is carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron.

Molecular Properties

Compound Namecarbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron
PubChem CID72975119
Molecular FormulaC16H18FeO4
Molecular Weight330.16 g/mol
Exact Mass330.06
IUPAC Namecarbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron
SMILESCC1=CC(COC2C=CCC2(C)C)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H18O.3CO.Fe/c1-10-7-11(8-10)9-14-12-5-4-6-13(12,2)3;3*1-2;/h4-5,7-8,12H,6,9H2,1-3H3;;;;
InChIKeyPSSBHNHXCBYCMN-UHFFFAOYSA-N
XLogP3.13
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron?
The IUPAC name of carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron (CID 72975119) is carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron.
What is the SMILES notation for carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron?
The canonical SMILES for carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron is CC1=CC(COC2C=CCC2(C)C)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron?
The InChIKey is PSSBHNHXCBYCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.3CO.Fe/c1-10-7-11(8-10)9-14-12-5-4-6-13(12,2)3;3*1-2;/h4-5,7-8,12H,6,9H2,1-3H3;;;;.
What are the key properties of carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron?
carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron has a molecular weight of 330.16 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;4,4-dimethyl-3-[(3-methylcyclobuta-1,3-dien-1-yl)methoxy]cyclopentene;iron is sourced from PubChem (CID 72975119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).