1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane

C33H66 — CID 58895748

IUPAC1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane
SMILESCCCCCC(CCCCCCCC(C)C)CC1CCC(CC)C(CCCCC(C)CC)C1
InChIInChI=1S/C33H66/c1-7-10-14-21-30(22-16-13-11-12-15-19-28(4)5)26-31-24-25-32(9-3)33(27-31)23-18-17-20-29(6)8-2/h28-33H,7-27H2,1-6H3
InChIKeyHJPCOKCFKQYTBR-UHFFFAOYSA-N
MW462.89 g/mol
LogP12.01
Rot. Bonds21

About 1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane

1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane (PubChem CID 58895748) has the molecular formula C33H66 and a molecular weight of 462.89 g/mol. Its IUPAC name is 1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane.

Molecular Properties

Compound Name1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane
PubChem CID58895748
Molecular FormulaC33H66
Molecular Weight462.89 g/mol
Exact Mass462.52
IUPAC Name1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane
SMILESCCCCCC(CCCCCCCC(C)C)CC1CCC(CC)C(CCCCC(C)CC)C1
InChIInChI=1S/C33H66/c1-7-10-14-21-30(22-16-13-11-12-15-19-28(4)5)26-31-24-25-32(9-3)33(27-31)23-18-17-20-29(6)8-2/h28-33H,7-27H2,1-6H3
InChIKeyHJPCOKCFKQYTBR-UHFFFAOYSA-N
XLogP12.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.89
LogP ≤ 512.01
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane?
The IUPAC name of 1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane (CID 58895748) is 1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane.
What is the SMILES notation for 1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane?
The canonical SMILES for 1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane is CCCCCC(CCCCCCCC(C)C)CC1CCC(CC)C(CCCCC(C)CC)C1.
What is the InChIKey of 1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane?
The InChIKey is HJPCOKCFKQYTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66/c1-7-10-14-21-30(22-16-13-11-12-15-19-28(4)5)26-31-24-25-32(9-3)33(27-31)23-18-17-20-29(6)8-2/h28-33H,7-27H2,1-6H3.
What are the key properties of 1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane?
1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane has a molecular weight of 462.89 g/mol, XLogP of 12.01, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(5-methylheptyl)-4-(10-methyl-2-pentylundecyl)cyclohexane is sourced from PubChem (CID 58895748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).