4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane

C28H46 — CID 169052626

IUPAC4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCCCC1C(CCCCC2C3CCC(C3)C2C)C2CC1C1C3CCC(C3)C21
InChIInChI=1S/C28H46/c1-3-4-7-23-24(9-6-5-8-22-17(2)18-10-11-19(22)14-18)26-16-25(23)27-20-12-13-21(15-20)28(26)27/h17-28H,3-16H2,1-2H3
InChIKeyQQTKKHRLTMADES-UHFFFAOYSA-N
MW382.68 g/mol
LogP7.96
Rot. Bonds8

About 4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane

4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 169052626) has the molecular formula C28H46 and a molecular weight of 382.68 g/mol. Its IUPAC name is 4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID169052626
Molecular FormulaC28H46
Molecular Weight382.68 g/mol
Exact Mass382.36
IUPAC Name4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCCCCC1C(CCCCC2C3CCC(C3)C2C)C2CC1C1C3CCC(C3)C21
InChIInChI=1S/C28H46/c1-3-4-7-23-24(9-6-5-8-22-17(2)18-10-11-19(22)14-18)26-16-25(23)27-20-12-13-21(15-20)28(26)27/h17-28H,3-16H2,1-2H3
InChIKeyQQTKKHRLTMADES-UHFFFAOYSA-N
XLogP7.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.68
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-2-methyl-3-propylbicyclo[2.2.1]heptane
CID 58729228
(1R,2R,3S,4S)-2-[2-[(1S,2S,3R,4R)-3-ethyl-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 59960440
2-butyl-3,4-dimethylbicyclo[3.1.0]hexane
CID 123902108
9-ethyl-4-methyl-5-pentyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 169052624
2-decylbicyclo[1.1.0]butane
CID 123632675
3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
CID 68561223
9-butyl-8-(3-ethyl-2-bicyclo[2.2.1]heptanyl)tricyclo[5.2.1.02,6]dec-3-ene
CID 59804621
4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
CID 68564506
[(1R,3S,6R,8S)-5-(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methanol
CID 11031451
2-methyl-7-pentylbicyclo[3.2.0]heptane
CID 91211624
3-butyl-6-methylbicyclo[3.1.1]heptane
CID 147909490
1,2-dimethyl-3-pentylcyclopropane
CID 524654

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane (CID 169052626) is 4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane is CCCCC1C(CCCCC2C3CCC(C3)C2C)C2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is QQTKKHRLTMADES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46/c1-3-4-7-23-24(9-6-5-8-22-17(2)18-10-11-19(22)14-18)26-16-25(23)27-20-12-13-21(15-20)28(26)27/h17-28H,3-16H2,1-2H3.
What are the key properties of 4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 382.68 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 169052626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).