(4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one

C18H25NO — CID 118669697

IUPAC(4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one
SMILESC/C=C1/C=CC(=O)C(/C=N/[C@H]2CC=CC[C@H]2C)[C@@H]1CC
InChIInChI=1S/C18H25NO/c1-4-14-10-11-18(20)16(15(14)5-2)12-19-17-9-7-6-8-13(17)3/h4,6-7,10-13,15-17H,5,8-9H2,1-3H3/b14-4-,19-12+/t13-,15-,16?,17+/m1/s1
InChIKeyQDPISXXOEXXVRN-FNAWYBHBSA-N
MW271.40 g/mol
LogP4.14
Rot. Bonds3

About (4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one

(4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one (PubChem CID 118669697) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one
PubChem CID118669697
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one
SMILESC/C=C1/C=CC(=O)C(/C=N/[C@H]2CC=CC[C@H]2C)[C@@H]1CC
InChIInChI=1S/C18H25NO/c1-4-14-10-11-18(20)16(15(14)5-2)12-19-17-9-7-6-8-13(17)3/h4,6-7,10-13,15-17H,5,8-9H2,1-3H3/b14-4-,19-12+/t13-,15-,16?,17+/m1/s1
InChIKeyQDPISXXOEXXVRN-FNAWYBHBSA-N
XLogP4.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of (4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one (CID 118669697) is (4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for (4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one is C/C=C1/C=CC(=O)C(/C=N/[C@H]2CC=CC[C@H]2C)[C@@H]1CC.
What is the InChIKey of (4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one?
The InChIKey is QDPISXXOEXXVRN-FNAWYBHBSA-N. The full InChI is InChI=1S/C18H25NO/c1-4-14-10-11-18(20)16(15(14)5-2)12-19-17-9-7-6-8-13(17)3/h4,6-7,10-13,15-17H,5,8-9H2,1-3H3/b14-4-,19-12+/t13-,15-,16?,17+/m1/s1.
What are the key properties of (4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one?
(4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one has a molecular weight of 271.40 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5S)-5-ethyl-4-ethylidene-6-[[(1S,6R)-6-methylcyclohex-3-en-1-yl]iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 118669697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).