[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate

C26H40O4 — CID 66937738

IUPAC[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate
SMILESC=C1CCC[C@H](c2c(OC)cc(C(C)(C)CCCCCC)cc2OC)C1OC(C)=O
InChIInChI=1S/C26H40O4/c1-8-9-10-11-15-26(4,5)20-16-22(28-6)24(23(17-20)29-7)21-14-12-13-18(2)25(21)30-19(3)27/h16-17,21,25H,2,8-15H2,1,3-7H3/t21-,25?/m1/s1
InChIKeyPSUUANWNGUAUIO-JGKWMGOWSA-N
MW416.60 g/mol
LogP6.71
Rot. Bonds10

About [(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate

[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate (PubChem CID 66937738) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is [(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate
PubChem CID66937738
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate
SMILESC=C1CCC[C@H](c2c(OC)cc(C(C)(C)CCCCCC)cc2OC)C1OC(C)=O
InChIInChI=1S/C26H40O4/c1-8-9-10-11-15-26(4,5)20-16-22(28-6)24(23(17-20)29-7)21-14-12-13-18(2)25(21)30-19(3)27/h16-17,21,25H,2,8-15H2,1,3-7H3/t21-,25?/m1/s1
InChIKeyPSUUANWNGUAUIO-JGKWMGOWSA-N
XLogP6.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate?
The IUPAC name of [(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate (CID 66937738) is [(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate.
What is the SMILES notation for [(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate?
The canonical SMILES for [(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate is C=C1CCC[C@H](c2c(OC)cc(C(C)(C)CCCCCC)cc2OC)C1OC(C)=O.
What is the InChIKey of [(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate?
The InChIKey is PSUUANWNGUAUIO-JGKWMGOWSA-N. The full InChI is InChI=1S/C26H40O4/c1-8-9-10-11-15-26(4,5)20-16-22(28-6)24(23(17-20)29-7)21-14-12-13-18(2)25(21)30-19(3)27/h16-17,21,25H,2,8-15H2,1,3-7H3/t21-,25?/m1/s1.
What are the key properties of [(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate?
[(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate has a molecular weight of 416.60 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidenecyclohexyl] acetate is sourced from PubChem (CID 66937738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).