[(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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Related Compounds

cis-(2S,3S)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6-methylidene-3-prop-1-en-2-ylcyclohexan-1-ol
CID 66937893
2,6-dimethoxy-4-(2-methyloctan-2-yl)benzoyl chloride
CID 170928722
[3-acetyloxy-2-cyclohex-2-en-1-yl-5-(2-methyloctan-2-yl)phenyl] acetate
CID 57434804
1,3-bis(ethoxymethoxy)-2-(3-methylcyclohex-2-en-1-yl)-5-(2-methyloctan-2-yl)benzene
CID 155461245
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 44581105
9-hydroxy-7-(2-methyloctan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 57434787
2-(4-cyclohexylcyclohexyl)-3-methoxy-5-(2-methylhexan-2-yl)phenol
CID 71712031
2-(5-methylidene-2-prop-1-en-2-ylcyclohexyl)-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 123506796
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778
4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]cyclohex-3-en-1-one
CID 58803986
2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-3,7,7-trimethylbicyclo[2.2.1]hept-2-ene-1-carboxylic acid
CID 67205252
9-hydroxy-7-(2-methylheptan-2-yl)-2,3,4a,9b-tetrahydro-1H-dibenzofuran-4-one
CID 12000974

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).