4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol

C18H29NO2 — CID 89022093

IUPAC4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol
SMILESC=C(/C=C\C(O)C(N)C(C)C)CC1C(C)=CC(O)=CC1C
InChIInChI=1S/C18H29NO2/c1-11(2)18(19)17(21)7-6-12(3)8-16-13(4)9-15(20)10-14(16)5/h6-7,9-11,13,16-18,20-21H,3,8,19H2,1-2,4-5H3/b7-6-
InChIKeyPXTBXHQJXYPWMV-SREVYHEPSA-N
MW291.44 g/mol
LogP3.49
Rot. Bonds6

About 4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol

4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol (PubChem CID 89022093) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol
PubChem CID89022093
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol
SMILESC=C(/C=C\C(O)C(N)C(C)C)CC1C(C)=CC(O)=CC1C
InChIInChI=1S/C18H29NO2/c1-11(2)18(19)17(21)7-6-12(3)8-16-13(4)9-15(20)10-14(16)5/h6-7,9-11,13,16-18,20-21H,3,8,19H2,1-2,4-5H3/b7-6-
InChIKeyPXTBXHQJXYPWMV-SREVYHEPSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol (CID 89022093) is 4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol is C=C(/C=C\C(O)C(N)C(C)C)CC1C(C)=CC(O)=CC1C.
What is the InChIKey of 4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol?
The InChIKey is PXTBXHQJXYPWMV-SREVYHEPSA-N. The full InChI is InChI=1S/C18H29NO2/c1-11(2)18(19)17(21)7-6-12(3)8-16-13(4)9-15(20)10-14(16)5/h6-7,9-11,13,16-18,20-21H,3,8,19H2,1-2,4-5H3/b7-6-.
What are the key properties of 4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol?
4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol has a molecular weight of 291.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-6-amino-5-hydroxy-7-methyl-2-methylideneoct-3-enyl]-3,5-dimethylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 89022093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).