2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane

C27H46O2 — CID 163972403

IUPAC2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane
SMILESCC1=CCC(C2CCC(CC3CCC(CCC4CCC(C)CC4)CO3)OC2)CC1
InChIInChI=1S/C27H46O2/c1-20-3-7-22(8-4-20)9-10-23-11-15-26(28-18-23)17-27-16-14-25(19-29-27)24-12-5-21(2)6-13-24/h5,20,22-27H,3-4,6-19H2,1-2H3
InChIKeySRDICJHOKGHPDC-UHFFFAOYSA-N
MW402.66 g/mol
LogP7.32
Rot. Bonds6

About 2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane

2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane (PubChem CID 163972403) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is 2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane.

Molecular Properties

Compound Name2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane
PubChem CID163972403
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane
SMILESCC1=CCC(C2CCC(CC3CCC(CCC4CCC(C)CC4)CO3)OC2)CC1
InChIInChI=1S/C27H46O2/c1-20-3-7-22(8-4-20)9-10-23-11-15-26(28-18-23)17-27-16-14-25(19-29-27)24-12-5-21(2)6-13-24/h5,20,22-27H,3-4,6-19H2,1-2H3
InChIKeySRDICJHOKGHPDC-UHFFFAOYSA-N
XLogP7.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane with MolForge

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Related Compounds

2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane
CID 146247380
(5R)-5-methyl-2-[(2S)-5-[(1R)-4-methylcyclohex-3-en-1-yl]oxan-2-yl]oxane
CID 155378283
tetrakis(1,4-bis(4-methylcyclohexyl)cyclohexane);pentakis(1-methyl-4-(4-methylcyclohexyl)cyclohexane);1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexene;molecular hydrogen;dodecahydrate
CID 161058057
2-(4-methylcyclohex-3-en-1-yl)oxirane
CID 140666756
2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 22876109
2-[2-(4-methylcyclohexyl)ethyl]oxirane
CID 58971302
1-ethyl-4-(4-methylcyclohexyl)cyclohexene
CID 148827626
2-[(4-methylcyclohex-3-en-1-yl)methyl]oxolane
CID 12563988
2-[5-(4-methylcyclohex-3-en-1-yl)-1,3-dioxan-2-yl]-5-[(6-methylthian-3-yl)methyliodanuidyl]-1,3-dioxane
CID 145301563
2-[2-(4-methylcyclohexyl)ethyl]-5-(4-methylphenyl)oxane
CID 143210170
4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane
CID 13435636
1,4-dimethylcyclohexene;2,5-dimethyloxane
CID 143612345

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane?
The IUPAC name of 2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane (CID 163972403) is 2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane.
What is the SMILES notation for 2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane?
The canonical SMILES for 2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane is CC1=CCC(C2CCC(CC3CCC(CCC4CCC(C)CC4)CO3)OC2)CC1.
What is the InChIKey of 2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane?
The InChIKey is SRDICJHOKGHPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-20-3-7-22(8-4-20)9-10-23-11-15-26(28-18-23)17-27-16-14-25(19-29-27)24-12-5-21(2)6-13-24/h5,20,22-27H,3-4,6-19H2,1-2H3.
What are the key properties of 2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane?
2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane has a molecular weight of 402.66 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylcyclohex-3-en-1-yl)oxan-2-yl]methyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane is sourced from PubChem (CID 163972403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).