1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane

C29H53F — CID 89032019

IUPAC1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane
SMILESC=C(C)C(F)(C(C)C)C1CCC(C(C)C(C2CCC2)C(C(C)CC)C(C)CC)CC1
InChIInChI=1S/C29H53F/c1-10-21(7)27(22(8)11-2)28(25-13-12-14-25)23(9)24-15-17-26(18-16-24)29(30,19(3)4)20(5)6/h20-28H,3,10-18H2,1-2,4-9H3
InChIKeyADGLMHIFINUEJV-UHFFFAOYSA-N
MW420.74 g/mol
LogP9.49
Rot. Bonds11

About 1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane

1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane (PubChem CID 89032019) has the molecular formula C29H53F and a molecular weight of 420.74 g/mol. Its IUPAC name is 1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane.

Molecular Properties

Compound Name1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane
PubChem CID89032019
Molecular FormulaC29H53F
Molecular Weight420.74 g/mol
Exact Mass420.41
IUPAC Name1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane
SMILESC=C(C)C(F)(C(C)C)C1CCC(C(C)C(C2CCC2)C(C(C)CC)C(C)CC)CC1
InChIInChI=1S/C29H53F/c1-10-21(7)27(22(8)11-2)28(25-13-12-14-25)23(9)24-15-17-26(18-16-24)29(30,19(3)4)20(5)6/h20-28H,3,10-18H2,1-2,4-9H3
InChIKeyADGLMHIFINUEJV-UHFFFAOYSA-N
XLogP9.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.74
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane?
The IUPAC name of 1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane (CID 89032019) is 1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane.
What is the SMILES notation for 1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane?
The canonical SMILES for 1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane is C=C(C)C(F)(C(C)C)C1CCC(C(C)C(C2CCC2)C(C(C)CC)C(C)CC)CC1.
What is the InChIKey of 1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane?
The InChIKey is ADGLMHIFINUEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53F/c1-10-21(7)27(22(8)11-2)28(25-13-12-14-25)23(9)24-15-17-26(18-16-24)29(30,19(3)4)20(5)6/h20-28H,3,10-18H2,1-2,4-9H3.
What are the key properties of 1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane?
1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane has a molecular weight of 420.74 g/mol, XLogP of 9.49, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-yl-3-cyclobutyl-5-methylheptan-2-yl)-4-(3-fluoro-2,4-dimethylpent-1-en-3-yl)cyclohexane is sourced from PubChem (CID 89032019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).