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

C29H50O2 — CID 146247380

IUPAC2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane
SMILESCC1=CCC(CC2CCC(CCC3CCC(CCC4CCC(C)CC4)CO3)OC2)CC1
InChIInChI=1S/C29H50O2/c1-22-3-7-24(8-4-22)11-12-26-13-15-28(30-20-26)17-18-29-16-14-27(21-31-29)19-25-9-5-23(2)6-10-25/h5,22,24-29H,3-4,6-21H2,1-2H3
InChIKeyFUCCGJAFJSEZGY-UHFFFAOYSA-N
MW430.72 g/mol
LogP8.10
Rot. Bonds8

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

2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane (PubChem CID 146247380) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is 2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane.

Molecular Properties

Compound Name2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane
PubChem CID146247380
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane
SMILESCC1=CCC(CC2CCC(CCC3CCC(CCC4CCC(C)CC4)CO3)OC2)CC1
InChIInChI=1S/C29H50O2/c1-22-3-7-24(8-4-22)11-12-26-13-15-28(30-20-26)17-18-29-16-14-27(21-31-29)19-25-9-5-23(2)6-10-25/h5,22,24-29H,3-4,6-21H2,1-2H3
InChIKeyFUCCGJAFJSEZGY-UHFFFAOYSA-N
XLogP8.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane?
The IUPAC name of 2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane (CID 146247380) is 2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane.
What is the SMILES notation for 2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane?
The canonical SMILES for 2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane is CC1=CCC(CC2CCC(CCC3CCC(CCC4CCC(C)CC4)CO3)OC2)CC1.
What is the InChIKey of 2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane?
The InChIKey is FUCCGJAFJSEZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O2/c1-22-3-7-24(8-4-22)11-12-26-13-15-28(30-20-26)17-18-29-16-14-27(21-31-29)19-25-9-5-23(2)6-10-25/h5,22,24-29H,3-4,6-21H2,1-2H3.
What are the key properties of 2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane?
2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane has a molecular weight of 430.72 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(4-methylcyclohex-3-en-1-yl)methyl]oxan-2-yl]ethyl]-5-[2-(4-methylcyclohexyl)ethyl]oxane is sourced from PubChem (CID 146247380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).