3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene

C27H44 — CID 173405945

IUPAC3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene
SMILESCCCC1CCC(C(C)C2CCC(C(C)C(C)c3ccccc3)CC2)CC1
InChIInChI=1S/C27H44/c1-5-9-23-12-14-26(15-13-23)22(4)27-18-16-25(17-19-27)21(3)20(2)24-10-7-6-8-11-24/h6-8,10-11,20-23,25-27H,5,9,12-19H2,1-4H3
InChIKeyXFYIGGAQMHSZJR-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.48
Rot. Bonds7

About 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene

3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene (PubChem CID 173405945) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene.

Molecular Properties

Compound Name3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene
PubChem CID173405945
Molecular FormulaC27H44
Molecular Weight368.65 g/mol
Exact Mass368.34
IUPAC Name3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene
SMILESCCCC1CCC(C(C)C2CCC(C(C)C(C)c3ccccc3)CC2)CC1
InChIInChI=1S/C27H44/c1-5-9-23-12-14-26(15-13-23)22(4)27-18-16-25(17-19-27)21(3)20(2)24-10-7-6-8-11-24/h6-8,10-11,20-23,25-27H,5,9,12-19H2,1-4H3
InChIKeyXFYIGGAQMHSZJR-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene;2-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]propylbenzene
CID 173405943
1-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propan-2-ylbenzene
CID 21052654
1-[1-[(3R)-3,4-dimethylcyclopentyl]ethyl]-4-propylcyclohexane
CID 142573573
[(4-butylcyclohexyl)-chloromethyl]benzene
CID 63429103
N-(2-methyl-1-phenylpropyl)-4-propylcycloheptan-1-amine
CID 65086617
1-(4-ethylcyclohexyl)ethylbenzene
CID 154060527
(4-propylcyclohexyl)benzene
CID 155887669
[(2S)-1-cyclopropylpropan-2-yl]benzene
CID 169109278
2-[(1R)-1-(4-propylcyclohexyl)ethoxy]carbonylbenzoic acid
CID 51428920
[(2-phenylcyclopropyl)-(4-propylcyclohexyl)methyl]hydrazine
CID 105232379
4-propyl-N-[(1S)-1-pyridin-3-ylethyl]cyclohexan-1-amine
CID 28655963
[[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-fluoromethyl]benzene
CID 57319762

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene?
The IUPAC name of 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene (CID 173405945) is 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene.
What is the SMILES notation for 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene?
The canonical SMILES for 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene is CCCC1CCC(C(C)C2CCC(C(C)C(C)c3ccccc3)CC2)CC1.
What is the InChIKey of 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene?
The InChIKey is XFYIGGAQMHSZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44/c1-5-9-23-12-14-26(15-13-23)22(4)27-18-16-25(17-19-27)21(3)20(2)24-10-7-6-8-11-24/h6-8,10-11,20-23,25-27H,5,9,12-19H2,1-4H3.
What are the key properties of 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene?
3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene has a molecular weight of 368.65 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-propylcyclohexyl)ethyl]cyclohexyl]butan-2-ylbenzene is sourced from PubChem (CID 173405945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).