3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene

C22H40 — CID 90780974

IUPAC3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
SMILESC1CCCC2CCC(CCC3CCCCCC3)CC2CCC1
InChIInChI=1S/C22H40/c1-2-8-12-21-17-16-20(18-22(21)13-9-3-1)15-14-19-10-6-4-5-7-11-19/h19-22H,1-18H2
InChIKeyBLQOABOUZYTSMN-UHFFFAOYSA-N
MW304.56 g/mol
LogP7.51
Rot. Bonds3

About 3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene

3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene (PubChem CID 90780974) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is 3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene.

Molecular Properties

Compound Name3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
PubChem CID90780974
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Name3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
SMILESC1CCCC2CCC(CCC3CCCCCC3)CC2CCC1
InChIInChI=1S/C22H40/c1-2-8-12-21-17-16-20(18-22(21)13-9-3-1)15-14-19-10-6-4-5-7-11-19/h19-22H,1-18H2
InChIKeyBLQOABOUZYTSMN-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene with MolForge

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Related Compounds

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CID 83906617
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CID 18640233
(3-cyclohexylcyclopentyl)methanamine
CID 83636273
2-[(3R)-3-cyclopentylcyclohexyl]ethanol
CID 163418407
(3-ethylcyclopentyl)cyclohexane
CID 142208206
(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 95479599
2-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382934
trans-(1R,3R)-1-butyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640232
2-(bromomethyl)-7-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 140513997
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-cyclopropylpropan-1-one
CID 114978305
2-cyclohexyl-3-(2-cyclohexylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552713

Frequently Asked Questions

What is the IUPAC name of 3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The IUPAC name of 3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene (CID 90780974) is 3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene.
What is the SMILES notation for 3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The canonical SMILES for 3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene is C1CCCC2CCC(CCC3CCCCCC3)CC2CCC1.
What is the InChIKey of 3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The InChIKey is BLQOABOUZYTSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40/c1-2-8-12-21-17-16-20(18-22(21)13-9-3-1)15-14-19-10-6-4-5-7-11-19/h19-22H,1-18H2.
What are the key properties of 3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene has a molecular weight of 304.56 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene is sourced from PubChem (CID 90780974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).