2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one

C27H50O — CID 21245671

IUPAC2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one
SMILESCC1CCC(C(C)C)C(C(C)CC(=O)CC(C)C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C27H50O/c1-17(2)24-11-9-19(5)13-26(24)21(7)15-23(28)16-22(8)27-14-20(6)10-12-25(27)18(3)4/h17-22,24-27H,9-16H2,1-8H3
InChIKeyBFJBORAIXZMQKH-UHFFFAOYSA-N
MW390.70 g/mol
LogP8.02
Rot. Bonds8

About 2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one

2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one (PubChem CID 21245671) has the molecular formula C27H50O and a molecular weight of 390.70 g/mol. Its IUPAC name is 2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one.

Molecular Properties

Compound Name2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one
PubChem CID21245671
Molecular FormulaC27H50O
Molecular Weight390.70 g/mol
Exact Mass390.39
IUPAC Name2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one
SMILESCC1CCC(C(C)C)C(C(C)CC(=O)CC(C)C2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C27H50O/c1-17(2)24-11-9-19(5)13-26(24)21(7)15-23(28)16-22(8)27-14-20(6)10-12-25(27)18(3)4/h17-22,24-27H,9-16H2,1-8H3
InChIKeyBFJBORAIXZMQKH-UHFFFAOYSA-N
XLogP8.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.70
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 3-(5-methyl-2-propan-2-ylcyclohexyl)butanoate
CID 23619357
2-butan-2-yl-4-methyl-1-propan-2-ylcyclohexane
CID 173263952
trans-(1S,4R)-2-butan-2-yl-4-methyl-1-propan-2-ylcyclohexane
CID 142957322
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
1-(5-methyl-2-propan-2-ylcyclohexyl)ethane-1,2-diol
CID 67111388
2-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)acetic acid
CID 57350907
4-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)pentanoate
CID 22599016
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
[2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)ethyl] ethaneperoxoate
CID 87308429

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one?
The IUPAC name of 2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one (CID 21245671) is 2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one.
What is the SMILES notation for 2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one?
The canonical SMILES for 2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one is CC1CCC(C(C)C)C(C(C)CC(=O)CC(C)C2CC(C)CCC2C(C)C)C1.
What is the InChIKey of 2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one?
The InChIKey is BFJBORAIXZMQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O/c1-17(2)24-11-9-19(5)13-26(24)21(7)15-23(28)16-22(8)27-14-20(6)10-12-25(27)18(3)4/h17-22,24-27H,9-16H2,1-8H3.
What are the key properties of 2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one?
2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one has a molecular weight of 390.70 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one is sourced from PubChem (CID 21245671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).