1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene

C27H46O3 — CID 22619019

IUPAC1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CCC(C(C)C)C(OC2C3C=CC(C)(O3)C2OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C27H46O3/c1-16(2)20-10-8-18(5)14-23(20)28-25-22-12-13-27(7,30-22)26(25)29-24-15-19(6)9-11-21(24)17(3)4/h12-13,16-26H,8-11,14-15H2,1-7H3
InChIKeyMRUCJZQHNDTLKI-UHFFFAOYSA-N
MW418.66 g/mol
LogP6.41
Rot. Bonds6

About 1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene

1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 22619019) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is 1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID22619019
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CCC(C(C)C)C(OC2C3C=CC(C)(O3)C2OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C27H46O3/c1-16(2)20-10-8-18(5)14-23(20)28-25-22-12-13-27(7,30-22)26(25)29-24-15-19(6)9-11-21(24)17(3)4/h12-13,16-26H,8-11,14-15H2,1-7H3
InChIKeyMRUCJZQHNDTLKI-UHFFFAOYSA-N
XLogP6.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene (CID 22619019) is 1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene is CC1CCC(C(C)C)C(OC2C3C=CC(C)(O3)C2OC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of 1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is MRUCJZQHNDTLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-16(2)20-10-8-18(5)14-23(20)28-25-22-12-13-27(7,30-22)26(25)29-24-15-19(6)9-11-21(24)17(3)4/h12-13,16-26H,8-11,14-15H2,1-7H3.
What are the key properties of 1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene?
1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 418.66 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22619019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).