carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol

C13H16FeO5 — CID 11045032

IUPACcarbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol
SMILESCOC1=CC=C(CCCO)CC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C10H16O2.3CO.Fe/c1-12-10-6-4-9(5-7-10)3-2-8-11;3*1-2;/h4,6,11H,2-3,5,7-8H2,1H3;;;;
InChIKeyAKMRLWKDTKVAEU-UHFFFAOYSA-N
MW308.11 g/mol
LogP1.89
Rot. Bonds4

About carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol

carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol (PubChem CID 11045032) has the molecular formula C13H16FeO5 and a molecular weight of 308.11 g/mol. Its IUPAC name is carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol.

Molecular Properties

Compound Namecarbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol
PubChem CID11045032
Molecular FormulaC13H16FeO5
Molecular Weight308.11 g/mol
Exact Mass308.03
IUPAC Namecarbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol
SMILESCOC1=CC=C(CCCO)CC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C10H16O2.3CO.Fe/c1-12-10-6-4-9(5-7-10)3-2-8-11;3*1-2;/h4,6,11H,2-3,5,7-8H2,1H3;;;;
InChIKeyAKMRLWKDTKVAEU-UHFFFAOYSA-N
XLogP1.89
TPSA89.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.11
LogP ≤ 51.89
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methoxycyclohexa-1,3-dien-1-yl)propan-1-ol
CID 11045033
3-[4-(Trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol
CID 162556749
1-Methoxy-4-(4-hydroxybutyl)cyclohexa-1,4-diene
CID 10352327
2-(4-Methoxycyclohexa-1,3-dien-1-yl)ethanol
CID 12642144
3-(4-Methoxycyclohexa-1,4-dien-1-yl)propan-1-ol
CID 85845237
4-[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-ol
CID 139471607
1-(4-Hydroxy-3-methoxycyclohexa-1,3-dien-1-yl)heptane-3,5-diol
CID 142945426
4-(4-Methoxypent-1-en-2-yl)cyclohex-3-en-1-ol
CID 144316907
(1E,3Z)-9-methoxy-4-[(Z)-prop-1-enyl]deca-1,3-diene-1,9-diol
CID 144494685
1-(3-Butoxypropyl)-4-methoxycyclohexa-1,3-diene
CID 144680743
4-(7-Hydroxyheptyl)cyclohexa-1,3-dien-1-ol
CID 163891433
4-(4-Methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-ol
CID 167077035

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol?
The IUPAC name of carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol (CID 11045032) is carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol.
What is the SMILES notation for carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol?
The canonical SMILES for carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol is COC1=CC=C(CCCO)CC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol?
The InChIKey is AKMRLWKDTKVAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.3CO.Fe/c1-12-10-6-4-9(5-7-10)3-2-8-11;3*1-2;/h4,6,11H,2-3,5,7-8H2,1H3;;;;.
What are the key properties of carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol?
carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol has a molecular weight of 308.11 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;3-(4-methoxycyclohexa-1,3-dien-1-yl)propan-1-ol is sourced from PubChem (CID 11045032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).