(4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole

C18H21N — CID 130220120

IUPAC(4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole
SMILESC=C/C=C1/N=C(CC)C(C)(C)/C1=c1\ccccc1=C
InChIInChI=1S/C18H21N/c1-6-10-15-17(14-12-9-8-11-13(14)3)18(4,5)16(7-2)19-15/h6,8-12H,1,3,7H2,2,4-5H3/b15-10+,17-14+
InChIKeyBRVIHZIHMRTNNJ-YBRUSODQSA-N
MW251.37 g/mol
LogP3.21
Rot. Bonds2

About (4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole

(4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole (PubChem CID 130220120) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is (4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole.

Molecular Properties

Compound Name(4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole
PubChem CID130220120
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name(4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole
SMILESC=C/C=C1/N=C(CC)C(C)(C)/C1=c1\ccccc1=C
InChIInChI=1S/C18H21N/c1-6-10-15-17(14-12-9-8-11-13(14)3)18(4,5)16(7-2)19-15/h6,8-12H,1,3,7H2,2,4-5H3/b15-10+,17-14+
InChIKeyBRVIHZIHMRTNNJ-YBRUSODQSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole?
The IUPAC name of (4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole (CID 130220120) is (4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole.
What is the SMILES notation for (4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole?
The canonical SMILES for (4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole is C=C/C=C1/N=C(CC)C(C)(C)/C1=c1\ccccc1=C.
What is the InChIKey of (4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole?
The InChIKey is BRVIHZIHMRTNNJ-YBRUSODQSA-N. The full InChI is InChI=1S/C18H21N/c1-6-10-15-17(14-12-9-8-11-13(14)3)18(4,5)16(7-2)19-15/h6,8-12H,1,3,7H2,2,4-5H3/b15-10+,17-14+.
What are the key properties of (4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole?
(4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole has a molecular weight of 251.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5E)-2-ethyl-3,3-dimethyl-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-5-prop-2-enylidenepyrrole is sourced from PubChem (CID 130220120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).