1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane

C21H42 — CID 123447024

IUPAC1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane
SMILESCCCCCC(CC(C)C1CCCCCC1C)C(C)CC
InChIInChI=1S/C21H42/c1-6-8-10-14-20(17(3)7-2)16-19(5)21-15-12-9-11-13-18(21)4/h17-21H,6-16H2,1-5H3
InChIKeyHLINJCFKBDAMGD-UHFFFAOYSA-N
MW294.57 g/mol
LogP7.47
Rot. Bonds9

About 1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane

1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane (PubChem CID 123447024) has the molecular formula C21H42 and a molecular weight of 294.57 g/mol. Its IUPAC name is 1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane.

Molecular Properties

Compound Name1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane
PubChem CID123447024
Molecular FormulaC21H42
Molecular Weight294.57 g/mol
Exact Mass294.33
IUPAC Name1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane
SMILESCCCCCC(CC(C)C1CCCCCC1C)C(C)CC
InChIInChI=1S/C21H42/c1-6-8-10-14-20(17(3)7-2)16-19(5)21-15-12-9-11-13-18(21)4/h17-21H,6-16H2,1-5H3
InChIKeyHLINJCFKBDAMGD-UHFFFAOYSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.57
LogP ≤ 57.47
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

1-butan-2-yl-2-methylcyclohexane;hexane
CID 143477075
1-methyl-2-(4-methylhexan-2-yl)cyclopentane
CID 123800434
cis-(1R,2R)-1-methyl-2-pentan-2-ylcyclopentane
CID 54158802
5-butan-2-yl-3-methyldecane
CID 123136840
1-(10,11-dimethyldodecan-3-yl)-2-methylcyclododecane
CID 123628230
1-methyl-2-(4-methylhexan-3-yl)cyclohexane
CID 91437485
4-ethyl-3-methylundecane
CID 57279647
8-butan-2-yl-6-ethylpentadecane
CID 123398993
1-(4-ethyl-5-methylhexan-2-yl)-2-methylcyclobutane
CID 91534762
1-(2-methylcyclopentyl)heptan-1-amine
CID 107188178
1-(2-methylcyclopentyl)heptan-1-ol
CID 15118791
1-methyl-2-(3-methylnonan-4-yl)cyclopropane
CID 91046160

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane?
The IUPAC name of 1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane (CID 123447024) is 1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane.
What is the SMILES notation for 1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane?
The canonical SMILES for 1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane is CCCCCC(CC(C)C1CCCCCC1C)C(C)CC.
What is the InChIKey of 1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane?
The InChIKey is HLINJCFKBDAMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42/c1-6-8-10-14-20(17(3)7-2)16-19(5)21-15-12-9-11-13-18(21)4/h17-21H,6-16H2,1-5H3.
What are the key properties of 1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane?
1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane has a molecular weight of 294.57 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylnonan-2-yl)-2-methylcycloheptane is sourced from PubChem (CID 123447024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).