(E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol

C12H17NO — CID 134404987

IUPAC(E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol
SMILESC=CC1=C(C)/C(=C/O)C=CC1N(C)C
InChIInChI=1S/C12H17NO/c1-5-11-9(2)10(8-14)6-7-12(11)13(3)4/h5-8,12,14H,1H2,2-4H3/b10-8+
InChIKeyPFJWRJMMBBFXTN-CSKARUKUSA-N
MW191.27 g/mol
LogP2.43
Rot. Bonds2

About (E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol

(E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol (PubChem CID 134404987) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol.

Molecular Properties

Compound Name(E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol
PubChem CID134404987
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol
SMILESC=CC1=C(C)/C(=C/O)C=CC1N(C)C
InChIInChI=1S/C12H17NO/c1-5-11-9(2)10(8-14)6-7-12(11)13(3)4/h5-8,12,14H,1H2,2-4H3/b10-8+
InChIKeyPFJWRJMMBBFXTN-CSKARUKUSA-N
XLogP2.43
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-[(4Z)-4-[3-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-2-fluorocyclohexa-2,5-dien-1-ylidene]methanol
CID 168011183
[4-(Diethylamino)cyclohexa-1,5-dien-1-yl]methanol
CID 68213053
2-[Cyclohexa-1,5-dien-1-ylmethyl(ethyl)amino]ethanol
CID 70337068
1-(2-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanol
CID 70381671
(Z,3R,4E)-3-(dimethylamino)-4-ethylidenehept-5-en-1-ol
CID 88875697
2-[Cyclohexa-2,4-dien-1-yl(ethyl)amino]ethanol
CID 89352613
3-(Dimethylamino)-4-ethylidenehept-5-en-1-ol
CID 124020366
ethane;(E)-2-[5-[(E)-2-methoxyethenyl]-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethenol
CID 141975444
2-[(5-Methylcyclohexa-2,4-dien-1-yl)-propylamino]ethanol
CID 164106307
[2-[(Dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]methanol
CID 73169110
[(1S)-3-[(1R)-1-(dimethylamino)ethyl]cyclopenta-2,4-dien-1-yl]methanol
CID 101377152
(Z)-[(6Z)-6-(dimethylaminomethylidene)cyclohexa-2,4-dien-1-ylidene]methanol
CID 130127715

Frequently Asked Questions

What is the IUPAC name of (E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol?
The IUPAC name of (E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol (CID 134404987) is (E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol.
What is the SMILES notation for (E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol?
The canonical SMILES for (E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol is C=CC1=C(C)/C(=C/O)C=CC1N(C)C.
What is the InChIKey of (E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol?
The InChIKey is PFJWRJMMBBFXTN-CSKARUKUSA-N. The full InChI is InChI=1S/C12H17NO/c1-5-11-9(2)10(8-14)6-7-12(11)13(3)4/h5-8,12,14H,1H2,2-4H3/b10-8+.
What are the key properties of (E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol?
(E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol has a molecular weight of 191.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[4-(dimethylamino)-3-ethenyl-2-methylcyclohexa-2,5-dien-1-ylidene]methanol is sourced from PubChem (CID 134404987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).