ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate

C24H46O3 — CID 171508506

IUPACethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate
SMILESCC.CC.COC(=O)CCC(=O)CC1CCC(CC2CCC(C)CC2)CC1
InChIInChI=1S/C20H34O3.2C2H6/c1-15-3-5-16(6-4-15)13-17-7-9-18(10-8-17)14-19(21)11-12-20(22)23-2;2*1-2/h15-18H,3-14H2,1-2H3;2*1-2H3
InChIKeyNGWPUEJAVLSUMR-UHFFFAOYSA-N
MW382.63 g/mol
LogP6.97
Rot. Bonds7

About ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate

ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate (PubChem CID 171508506) has the molecular formula C24H46O3 and a molecular weight of 382.63 g/mol. Its IUPAC name is ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate.

Molecular Properties

Compound Nameethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate
PubChem CID171508506
Molecular FormulaC24H46O3
Molecular Weight382.63 g/mol
Exact Mass382.34
IUPAC Nameethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate
SMILESCC.CC.COC(=O)CCC(=O)CC1CCC(CC2CCC(C)CC2)CC1
InChIInChI=1S/C20H34O3.2C2H6/c1-15-3-5-16(6-4-15)13-17-7-9-18(10-8-17)14-19(21)11-12-20(22)23-2;2*1-2/h15-18H,3-14H2,1-2H3;2*1-2H3
InChIKeyNGWPUEJAVLSUMR-UHFFFAOYSA-N
XLogP6.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]acetic acid
CID 20710011
ethane;1-methyl-4-[(4-methylcyclohexyl)methyl]cyclohexane
CID 143714212
ethane;methyl 5-[4-(3-methylphenoxy)cyclohexyl]-4-oxopentanoate
CID 143150885
N-(cyclopropylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 63001385
methane;1-methyl-4-[[4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexane
CID 161317011
methane;1-methyl-4-[[4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]cyclohexyl]methyl]cyclohexane
CID 158911211
1-cyclopropyl-5-methoxypentan-2-one
CID 65094605
5-methoxy-2-[(4-methylcyclohexanecarbonyl)amino]-5-oxopentanoic acid
CID 82786795
1-cyclopropyl-4-(methylamino)butan-2-one
CID 116561221
methyl 8-[4-(2-methoxy-2-oxoethyl)cyclohexyl]octanoate
CID 4068552
tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate
CID 103252764
propyl 4-cyclopropyl-3-oxobutanoate
CID 139840046

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate?
The IUPAC name of ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate (CID 171508506) is ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate.
What is the SMILES notation for ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate?
The canonical SMILES for ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate is CC.CC.COC(=O)CCC(=O)CC1CCC(CC2CCC(C)CC2)CC1.
What is the InChIKey of ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate?
The InChIKey is NGWPUEJAVLSUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3.2C2H6/c1-15-3-5-16(6-4-15)13-17-7-9-18(10-8-17)14-19(21)11-12-20(22)23-2;2*1-2/h15-18H,3-14H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate?
ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate has a molecular weight of 382.63 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[4-[(4-methylcyclohexyl)methyl]cyclohexyl]-4-oxopentanoate is sourced from PubChem (CID 171508506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).