2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C29H54 — CID 58552287

IUPAC2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCC1CCCCCCCC(C)(C)C(CCCC2CC3CCCCC3C2)CCC1
InChIInChI=1S/C29H54/c1-4-24-14-8-6-5-7-11-21-29(2,3)28(19-12-15-24)20-13-16-25-22-26-17-9-10-18-27(26)23-25/h24-28H,4-23H2,1-3H3
InChIKeyGUUGADWINXPPEZ-UHFFFAOYSA-N
MW402.75 g/mol
LogP9.96
Rot. Bonds5

About 2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 58552287) has the molecular formula C29H54 and a molecular weight of 402.75 g/mol. Its IUPAC name is 2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID58552287
Molecular FormulaC29H54
Molecular Weight402.75 g/mol
Exact Mass402.42
IUPAC Name2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCC1CCCCCCCC(C)(C)C(CCCC2CC3CCCCC3C2)CCC1
InChIInChI=1S/C29H54/c1-4-24-14-8-6-5-7-11-21-29(2,3)28(19-12-15-24)20-13-16-25-22-26-17-9-10-18-27(26)23-25/h24-28H,4-23H2,1-3H3
InChIKeyGUUGADWINXPPEZ-UHFFFAOYSA-N
XLogP9.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.75
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene with MolForge

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Related Compounds

2-heptyl-1,1-dimethylcycloundecane
CID 174977900
1-butyl-5-(3-ethylcyclohexyl)cyclopentadecane
CID 58552665
7-ethyl-3-(3-ethylcyclohexyl)bicyclo[9.4.0]pentadecane
CID 58552621
1-butyl-3-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexane
CID 23041228
2-(2,2-dimethylcycloheptyl)ethanethiol
CID 123225724
azane;2-butyl-1,1-dimethylcyclopentane
CID 174501444
1-[(3-butyl-5-cyclohexylcyclohexyl)methyl]-1-methylcycloheptane
CID 170712463
3-(4-ethylcyclohexyl)-14-pentylbicyclo[9.4.0]pentadecane
CID 58552594
3-(3-ethylcyclohexyl)cyclohexan-1-amine
CID 64503181
ethylcyclooctane;fluoromethane
CID 174962953
cyclobutane;cycloheptane;cyclooctane;cyclopentane;ethylcyclohexane
CID 159227929
ethane;ethylcyclopentane;1-methyl-1-propylcyclohexane
CID 153335761

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 58552287) is 2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CCC1CCCCCCCC(C)(C)C(CCCC2CC3CCCCC3C2)CCC1.
What is the InChIKey of 2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is GUUGADWINXPPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54/c1-4-24-14-8-6-5-7-11-21-29(2,3)28(19-12-15-24)20-13-16-25-22-26-17-9-10-18-27(26)23-25/h24-28H,4-23H2,1-3H3.
What are the key properties of 2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 402.75 g/mol, XLogP of 9.96, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(10-ethyl-2,2-dimethylcyclotridecyl)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 58552287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).