3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron

C27H38FeO-6 — CID 174758031

IUPAC3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron
SMILESCCCCCC1(C2CCCCC2)CCCC(=O)C1[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C22H33O.C5H5.Fe/c1-2-3-9-16-22(19-13-5-4-6-14-19)17-10-15-20(23)21(22)18-11-7-8-12-18;1-2-4-5-3-1;/h7-8,11-12,19,21H,2-6,9-10,13-17H2,1H3;1-5H;/q-1;-5;
InChIKeyDDKMBVUWIHPPCR-UHFFFAOYSA-N
MW434.45 g/mol
LogP7.79
Rot. Bonds6

About 3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron

3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron (PubChem CID 174758031) has the molecular formula C27H38FeO-6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron.

Molecular Properties

Compound Name3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron
PubChem CID174758031
Molecular FormulaC27H38FeO-6
Molecular Weight434.45 g/mol
Exact Mass434.23
IUPAC Name3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron
SMILESCCCCCC1(C2CCCCC2)CCCC(=O)C1[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C22H33O.C5H5.Fe/c1-2-3-9-16-22(19-13-5-4-6-14-19)17-10-15-20(23)21(22)18-11-7-8-12-18;1-2-4-5-3-1;/h7-8,11-12,19,21H,2-6,9-10,13-17H2,1H3;1-5H;/q-1;-5;
InChIKeyDDKMBVUWIHPPCR-UHFFFAOYSA-N
XLogP7.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron with MolForge

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Launch Full Analysis

Related Compounds

2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one
CID 70469533
1,2-dibutyl-1-cyclopentylcyclopentane
CID 174805114
6-decyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 71380450
2-nonylcyclododecan-1-one
CID 14296722
1-cyclohexyl-4-heptylbicyclo[2.2.2]octane
CID 56607636
3-cyclohexyl-3-pentylcyclohexa-1,4-diene
CID 173011967
1-(4-cyclohexyl-1-decyl-4-methylcyclohexyl)cyclohexane-1-carboxylic acid
CID 18607559
4-cyclohexyl-4-pentylcyclohexa-1,5-diene-1-carbaldehyde
CID 87124439
(2R)-2-pentylcyclohexan-1-one
CID 86310435
1-butyl-4-(1-cyclohexylcyclohexyl)cyclohexane-1-carbonitrile
CID 54332236
1-butyl-1-cycloheptylcycloheptane
CID 140610618
2-octylcyclohexane-1,3-dione
CID 102322610

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron?
The IUPAC name of 3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron (CID 174758031) is 3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron.
What is the SMILES notation for 3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron?
The canonical SMILES for 3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron is CCCCCC1(C2CCCCC2)CCCC(=O)C1[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron?
The InChIKey is DDKMBVUWIHPPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33O.C5H5.Fe/c1-2-3-9-16-22(19-13-5-4-6-14-19)17-10-15-20(23)21(22)18-11-7-8-12-18;1-2-4-5-3-1;/h7-8,11-12,19,21H,2-6,9-10,13-17H2,1H3;1-5H;/q-1;-5;.
What are the key properties of 3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron?
3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron has a molecular weight of 434.45 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-cyclopenta-2,4-dien-1-yl-3-pentylcyclohexan-1-one;cyclopentane;iron is sourced from PubChem (CID 174758031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).