4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene

C26H40O3 — CID 11502219

IUPAC4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene
SMILESCOc1c(/C=C2\C(C)=CCCC2(C)C)cc(C(C)C)c(OC(C)C)c1OC(C)C
InChIInChI=1S/C26H40O3/c1-16(2)21-14-20(15-22-19(7)12-11-13-26(22,8)9)23(27-10)25(29-18(5)6)24(21)28-17(3)4/h12,14-18H,11,13H2,1-10H3/b22-15+
InChIKeyJQKQPVVKKNEBEW-PXLXIMEGSA-N
MW400.60 g/mol
LogP7.54
Rot. Bonds7

About 4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene

4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene (PubChem CID 11502219) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene.

Molecular Properties

Compound Name4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene
PubChem CID11502219
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene
SMILESCOc1c(/C=C2\C(C)=CCCC2(C)C)cc(C(C)C)c(OC(C)C)c1OC(C)C
InChIInChI=1S/C26H40O3/c1-16(2)21-14-20(15-22-19(7)12-11-13-26(22,8)9)23(27-10)25(29-18(5)6)24(21)28-17(3)4/h12,14-18H,11,13H2,1-10H3/b22-15+
InChIKeyJQKQPVVKKNEBEW-PXLXIMEGSA-N
XLogP7.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene?
The IUPAC name of 4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene (CID 11502219) is 4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene.
What is the SMILES notation for 4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene?
The canonical SMILES for 4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene is COc1c(/C=C2\C(C)=CCCC2(C)C)cc(C(C)C)c(OC(C)C)c1OC(C)C.
What is the InChIKey of 4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene?
The InChIKey is JQKQPVVKKNEBEW-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H40O3/c1-16(2)21-14-20(15-22-19(7)12-11-13-26(22,8)9)23(27-10)25(29-18(5)6)24(21)28-17(3)4/h12,14-18H,11,13H2,1-10H3/b22-15+.
What are the key properties of 4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene?
4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene has a molecular weight of 400.60 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-propan-2-yl-2,3-di(propan-2-yloxy)-5-[(Z)-(2,6,6-trimethylcyclohex-2-en-1-ylidene)methyl]benzene is sourced from PubChem (CID 11502219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).