3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

C23H32O4 — CID 11164649

IUPAC3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESC=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C23H32O4/c1-15(11-13-23(4)12-7-8-16(2)17(23)3)9-10-18-21(25)20(26-5)14-19(24)22(18)27-6/h9,14,16H,3,7-8,10-13H2,1-2,4-6H3/b15-9+/t16-,23-/m1/s1
InChIKeyAZBHZNBFRZPJFT-FFWZJQPYSA-N
MW372.51 g/mol
LogP5.07
Rot. Bonds7

About 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione

3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 11164649) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
PubChem CID11164649
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
SMILESC=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C23H32O4/c1-15(11-13-23(4)12-7-8-16(2)17(23)3)9-10-18-21(25)20(26-5)14-19(24)22(18)27-6/h9,14,16H,3,7-8,10-13H2,1-2,4-6H3/b15-9+/t16-,23-/m1/s1
InChIKeyAZBHZNBFRZPJFT-FFWZJQPYSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione (CID 11164649) is 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione is C=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(OC)C(=O)C=C(OC)C1=O.
What is the InChIKey of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is AZBHZNBFRZPJFT-FFWZJQPYSA-N. The full InChI is InChI=1S/C23H32O4/c1-15(11-13-23(4)12-7-8-16(2)17(23)3)9-10-18-21(25)20(26-5)14-19(24)22(18)27-6/h9,14,16H,3,7-8,10-13H2,1-2,4-6H3/b15-9+/t16-,23-/m1/s1.
What are the key properties of 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione?
3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 372.51 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11164649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).