1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane

C23H46 — CID 123923446

IUPAC1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane
SMILESCCCCCCCCC1CCC(CCC(C)(CC)CC)C(C)C1
InChIInChI=1S/C23H46/c1-6-9-10-11-12-13-14-21-15-16-22(20(4)19-21)17-18-23(5,7-2)8-3/h20-22H,6-19H2,1-5H3
InChIKeyYPQRBSPUCSOMJZ-UHFFFAOYSA-N
MW322.62 g/mol
LogP8.40
Rot. Bonds12

About 1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane

1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane (PubChem CID 123923446) has the molecular formula C23H46 and a molecular weight of 322.62 g/mol. Its IUPAC name is 1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane.

Molecular Properties

Compound Name1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane
PubChem CID123923446
Molecular FormulaC23H46
Molecular Weight322.62 g/mol
Exact Mass322.36
IUPAC Name1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane
SMILESCCCCCCCCC1CCC(CCC(C)(CC)CC)C(C)C1
InChIInChI=1S/C23H46/c1-6-9-10-11-12-13-14-21-15-16-22(20(4)19-21)17-18-23(5,7-2)8-3/h20-22H,6-19H2,1-5H3
InChIKeyYPQRBSPUCSOMJZ-UHFFFAOYSA-N
XLogP8.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.62
LogP ≤ 58.40
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

(5-ethyl-5-methylheptyl)cyclopropane
CID 123293142
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
1-(7,7-dimethylheptadecyl)-2-methylcyclopropane
CID 123261970
1-methyl-2-pentadecylcyclopropane
CID 54385825
1-(4-butyl-3-methylcyclohexyl)-N-methylmethanamine
CID 89010871
3-tridecylcyclopentan-1-ol
CID 67606099
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane?
The IUPAC name of 1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane (CID 123923446) is 1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane.
What is the SMILES notation for 1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane?
The canonical SMILES for 1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane is CCCCCCCCC1CCC(CCC(C)(CC)CC)C(C)C1.
What is the InChIKey of 1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane?
The InChIKey is YPQRBSPUCSOMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46/c1-6-9-10-11-12-13-14-21-15-16-22(20(4)19-21)17-18-23(5,7-2)8-3/h20-22H,6-19H2,1-5H3.
What are the key properties of 1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane?
1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane has a molecular weight of 322.62 g/mol, XLogP of 8.40, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-3-methylpentyl)-2-methyl-4-octylcyclohexane is sourced from PubChem (CID 123923446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).