(1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol

C16H23NO — CID 89339538

IUPAC(1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol
SMILESCC/C=C(O)/C(=C\C1=C[C@H](C)CC=C1C)/C=N/C
InChIInChI=1S/C16H23NO/c1-5-6-16(18)15(11-17-4)10-14-9-12(2)7-8-13(14)3/h6,8-12,18H,5,7H2,1-4H3/b15-10-,16-6-,17-11+/t12-/m1/s1
InChIKeyZWMYKSUKDRBQBL-UVARPENISA-N
MW245.37 g/mol
LogP4.38
Rot. Bonds4

About (1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol

(1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol (PubChem CID 89339538) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol.

Molecular Properties

Compound Name(1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol
PubChem CID89339538
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol
SMILESCC/C=C(O)/C(=C\C1=C[C@H](C)CC=C1C)/C=N/C
InChIInChI=1S/C16H23NO/c1-5-6-16(18)15(11-17-4)10-14-9-12(2)7-8-13(14)3/h6,8-12,18H,5,7H2,1-4H3/b15-10-,16-6-,17-11+/t12-/m1/s1
InChIKeyZWMYKSUKDRBQBL-UVARPENISA-N
XLogP4.38
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol?
The IUPAC name of (1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol (CID 89339538) is (1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol.
What is the SMILES notation for (1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol?
The canonical SMILES for (1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol is CC/C=C(O)/C(=C\C1=C[C@H](C)CC=C1C)/C=N/C.
What is the InChIKey of (1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol?
The InChIKey is ZWMYKSUKDRBQBL-UVARPENISA-N. The full InChI is InChI=1S/C16H23NO/c1-5-6-16(18)15(11-17-4)10-14-9-12(2)7-8-13(14)3/h6,8-12,18H,5,7H2,1-4H3/b15-10-,16-6-,17-11+/t12-/m1/s1.
What are the key properties of (1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol?
(1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol has a molecular weight of 245.37 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-[(3R)-3,6-dimethylcyclohexa-1,5-dien-1-yl]-2-(methyliminomethyl)hexa-1,3-dien-3-ol is sourced from PubChem (CID 89339538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).