ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine

C15H27N — CID 164862576

IUPACethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine
SMILESCC.[H]/N=C/CC(C)(CC)C(/C=C\C)=C/C=C
InChIInChI=1S/C13H21N.C2H6/c1-5-8-12(9-6-2)13(4,7-3)10-11-14;1-2/h5-6,8-9,11,14H,1,7,10H2,2-4H3;1-2H3/b9-6-,12-8+,14-11+;
InChIKeyRSQCMALTZJCEAY-JGOBEGDTSA-N
MW221.39 g/mol
LogP5.16
Rot. Bonds6

About ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine

ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine (PubChem CID 164862576) has the molecular formula C15H27N and a molecular weight of 221.39 g/mol. Its IUPAC name is ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine.

Molecular Properties

Compound Nameethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine
PubChem CID164862576
Molecular FormulaC15H27N
Molecular Weight221.39 g/mol
Exact Mass221.21
IUPAC Nameethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine
SMILESCC.[H]/N=C/CC(C)(CC)C(/C=C\C)=C/C=C
InChIInChI=1S/C13H21N.C2H6/c1-5-8-12(9-6-2)13(4,7-3)10-11-14;1-2/h5-6,8-9,11,14H,1,7,10H2,2-4H3;1-2H3/b9-6-,12-8+,14-11+;
InChIKeyRSQCMALTZJCEAY-JGOBEGDTSA-N
XLogP5.16
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500221.39
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(4E)-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]phosphane
CID 166918085
(3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine
CID 170030412
ethane;(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine
CID 177001359
(3E,5Z)-4-[fluoro(diiodo)methyl]hepta-1,3,5-triene
CID 167239057
(5E)-2,2,3,4,4-pentamethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine
CID 177001360
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 142223865
(3E)-3-ethylhexa-3,5-dien-1-imine
CID 163913850
(3E,7Z,9Z)-7-ethenyl-5,5-dimethyl-4-[(Z)-prop-1-enyl]undeca-1,3,7,9-tetraene
CID 143216884
(3E)-2,2-dimethyl-N-oxo-3-[(Z)-prop-1-enyl]hexa-3,5-dienamide
CID 143141302
propane;(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-triene
CID 143651334
ethane;(3E,6E,7Z)-6-ethylidene-5-ethynyl-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-ol
CID 143661428
3,3-difluoropentan-1-imine
CID 155280926

Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine?
The IUPAC name of ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine (CID 164862576) is ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine.
What is the SMILES notation for ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine?
The canonical SMILES for ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine is CC.[H]/N=C/CC(C)(CC)C(/C=C\C)=C/C=C.
What is the InChIKey of ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine?
The InChIKey is RSQCMALTZJCEAY-JGOBEGDTSA-N. The full InChI is InChI=1S/C13H21N.C2H6/c1-5-8-12(9-6-2)13(4,7-3)10-11-14;1-2/h5-6,8-9,11,14H,1,7,10H2,2-4H3;1-2H3/b9-6-,12-8+,14-11+;.
What are the key properties of ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine?
ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine has a molecular weight of 221.39 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-3-ethyl-3-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-imine is sourced from PubChem (CID 164862576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).