1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane

C36H62 — CID 58203019

IUPAC1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane
SMILESCCCCC12CC3CC(CCCC)(C1)CC(C14CC5CC(CCCC)(CC(C(C)CC)(C5)C1)C4)(C3)C2
InChIInChI=1S/C36H62/c1-6-10-13-31-16-29-17-32(22-31,14-11-7-2)25-35(20-29,24-31)36-21-30-18-33(26-36,15-12-8-3)23-34(19-30,27-36)28(5)9-4/h28-30H,6-27H2,1-5H3
InChIKeyCKWMUMPDNKYVLH-UHFFFAOYSA-N
MW494.89 g/mol
LogP11.52
Rot. Bonds12

About 1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane

1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane (PubChem CID 58203019) has the molecular formula C36H62 and a molecular weight of 494.89 g/mol. Its IUPAC name is 1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane.

Molecular Properties

Compound Name1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane
PubChem CID58203019
Molecular FormulaC36H62
Molecular Weight494.89 g/mol
Exact Mass494.49
IUPAC Name1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane
SMILESCCCCC12CC3CC(CCCC)(C1)CC(C14CC5CC(CCCC)(CC(C(C)CC)(C5)C1)C4)(C3)C2
InChIInChI=1S/C36H62/c1-6-10-13-31-16-29-17-32(22-31,14-11-7-2)25-35(20-29,24-31)36-21-30-18-33(26-36,15-12-8-3)23-34(19-30,27-36)28(5)9-4/h28-30H,6-27H2,1-5H3
InChIKeyCKWMUMPDNKYVLH-UHFFFAOYSA-N
XLogP11.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-butyl-3-(3-butyl-1-adamantyl)adamantane
CID 90876469
1,3-dibutyl-5-pentyladamantane;propan-2-one
CID 178033195
1-ethyl-3,5-dipropyladamantane
CID 609649
3-[7-butyl-1-(3-hydroxypropyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]propan-1-ol
CID 177137807
3-butyl-5-methyladamantan-1-amine
CID 10013787
2-amino-4-[3-(3-amino-4-hydroxyphenyl)-1-adamantyl]phenol;2-amino-4-[3-[3-(3-amino-4-hydroxyphenyl)-5-butyl-1-adamantyl]-5-butyl-1-adamantyl]phenol
CID 158307622
3-butyladamantan-1-ol
CID 71257981
3,5-dipropyladamantan-1-ol
CID 71257511
1,3,5-triethyladamantane
CID 21415733
1-hexyladamantane
CID 585171
1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane
CID 87615037
N-[2-(3,5-dimethyl-1-adamantyl)ethyl]butan-2-amine
CID 79987073

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane?
The IUPAC name of 1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane (CID 58203019) is 1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane.
What is the SMILES notation for 1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane?
The canonical SMILES for 1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane is CCCCC12CC3CC(CCCC)(C1)CC(C14CC5CC(CCCC)(CC(C(C)CC)(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane?
The InChIKey is CKWMUMPDNKYVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62/c1-6-10-13-31-16-29-17-32(22-31,14-11-7-2)25-35(20-29,24-31)36-21-30-18-33(26-36,15-12-8-3)23-34(19-30,27-36)28(5)9-4/h28-30H,6-27H2,1-5H3.
What are the key properties of 1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane?
1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane has a molecular weight of 494.89 g/mol, XLogP of 11.52, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-butyl-5-(3,5-dibutyl-1-adamantyl)adamantane is sourced from PubChem (CID 58203019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).