1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane

C22H44 — CID 172753504

IUPAC1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane
SMILES[2H]C1CCCC([2H])(CCCCCC)C1CC(CCC)CCCCC
InChIInChI=1S/C22H44/c1-4-7-9-11-16-21-17-12-13-18-22(21)19-20(14-6-3)15-10-8-5-2/h20-22H,4-19H2,1-3H3/i18D,21D
InChIKeyKRXXTHUSSJWVPO-WVTDYGCQSA-N
MW310.61 g/mol
LogP8.15
Rot. Bonds13

About 1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane

1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane (PubChem CID 172753504) has the molecular formula C22H44 and a molecular weight of 310.61 g/mol. Its IUPAC name is 1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane.

Molecular Properties

Compound Name1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane
PubChem CID172753504
Molecular FormulaC22H44
Molecular Weight310.61 g/mol
Exact Mass310.36
IUPAC Name1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane
SMILES[2H]C1CCCC([2H])(CCCCCC)C1CC(CCC)CCCCC
InChIInChI=1S/C22H44/c1-4-7-9-11-16-21-17-12-13-18-22(21)19-20(14-6-3)15-10-8-5-2/h20-22H,4-19H2,1-3H3/i18D,21D
InChIKeyKRXXTHUSSJWVPO-WVTDYGCQSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.61
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

butylcyclohexane;4-ethylundecane
CID 174961774
1-(2-ethyloctyl)-2-undecan-2-ylcyclohexane
CID 123242548
16-propylhexatriacontane
CID 91313942
13-propylheptacosane
CID 90872787
13-propylpentacosane
CID 21183364
9-propyltricosane
CID 54290141
6-propyltetracosane
CID 91039357
15-propylpentatriacontane
CID 91540514
12-propylhenpentacontane
CID 123984579
5-propylpentacosane
CID 91493421
7,9-dipropylhexadecane
CID 91047634
8-heptyl-10-propyloctadecane
CID 90802423

Frequently Asked Questions

What is the IUPAC name of 1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane?
The IUPAC name of 1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane (CID 172753504) is 1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane.
What is the SMILES notation for 1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane?
The canonical SMILES for 1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane is [2H]C1CCCC([2H])(CCCCCC)C1CC(CCC)CCCCC.
What is the InChIKey of 1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane?
The InChIKey is KRXXTHUSSJWVPO-WVTDYGCQSA-N. The full InChI is InChI=1S/C22H44/c1-4-7-9-11-16-21-17-12-13-18-22(21)19-20(14-6-3)15-10-8-5-2/h20-22H,4-19H2,1-3H3/i18D,21D.
What are the key properties of 1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane?
1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane has a molecular weight of 310.61 g/mol, XLogP of 8.15, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dideuterio-1-hexyl-2-(2-propylheptyl)cyclohexane is sourced from PubChem (CID 172753504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).