(6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol

C19H27NO3 — CID 163581212

IUPAC(6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol
SMILESCCC1=C(/C=C\CN/C=C2\C=CC=C(O)C2O)CCCCC1O
InChIInChI=1S/C19H27NO3/c1-2-16-14(7-3-4-10-17(16)21)9-6-12-20-13-15-8-5-11-18(22)19(15)23/h5-6,8-9,11,13,17,19-23H,2-4,7,10,12H2,1H3/b9-6-,15-13+
InChIKeyGHRGYBGHYRKGSA-SCUYVUPKSA-N
MW317.43 g/mol
LogP3.03
Rot. Bonds5

About (6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol

(6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol (PubChem CID 163581212) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol.

Molecular Properties

Compound Name(6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol
PubChem CID163581212
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol
SMILESCCC1=C(/C=C\CN/C=C2\C=CC=C(O)C2O)CCCCC1O
InChIInChI=1S/C19H27NO3/c1-2-16-14(7-3-4-10-17(16)21)9-6-12-20-13-15-8-5-11-18(22)19(15)23/h5-6,8-9,11,13,17,19-23H,2-4,7,10,12H2,1H3/b9-6-,15-13+
InChIKeyGHRGYBGHYRKGSA-SCUYVUPKSA-N
XLogP3.03
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol with MolForge

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Related Compounds

4-Ethenyl-2-[5-(2-methylprop-2-enylamino)pentyl]cyclohexa-2,4-dien-1-ol
CID 147309129
17-Methoxy-16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaen-3-ol
CID 70491699
16-Azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol
CID 70491785

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol?
The IUPAC name of (6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol (CID 163581212) is (6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol.
What is the SMILES notation for (6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol?
The canonical SMILES for (6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol is CCC1=C(/C=C\CN/C=C2\C=CC=C(O)C2O)CCCCC1O.
What is the InChIKey of (6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol?
The InChIKey is GHRGYBGHYRKGSA-SCUYVUPKSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-16-14(7-3-4-10-17(16)21)9-6-12-20-13-15-8-5-11-18(22)19(15)23/h5-6,8-9,11,13,17,19-23H,2-4,7,10,12H2,1H3/b9-6-,15-13+.
What are the key properties of (6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol?
(6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol has a molecular weight of 317.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[[(Z)-3-(2-ethyl-3-hydroxycyclohepten-1-yl)prop-2-enyl]amino]methylidene]cyclohexa-2,4-diene-1,2-diol is sourced from PubChem (CID 163581212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).