(E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine

C20H29NO — CID 145056542

IUPAC(E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine
SMILESC=C(O/N=C(C)/C(=C/C)c1ccccc1C)[C@@H](C)CCCC
InChIInChI=1S/C20H29NO/c1-7-9-12-15(3)18(6)22-21-17(5)19(8-2)20-14-11-10-13-16(20)4/h8,10-11,13-15H,6-7,9,12H2,1-5H3/b19-8-,21-17+/t15-/m0/s1
InChIKeyZZMIASTZSVEYRP-IOYSJBNLSA-N
MW299.46 g/mol
LogP6.13
Rot. Bonds8

About (E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine

(E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine (PubChem CID 145056542) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine.

Molecular Properties

Compound Name(E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine
PubChem CID145056542
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine
SMILESC=C(O/N=C(C)/C(=C/C)c1ccccc1C)[C@@H](C)CCCC
InChIInChI=1S/C20H29NO/c1-7-9-12-15(3)18(6)22-21-17(5)19(8-2)20-14-11-10-13-16(20)4/h8,10-11,13-15H,6-7,9,12H2,1-5H3/b19-8-,21-17+/t15-/m0/s1
InChIKeyZZMIASTZSVEYRP-IOYSJBNLSA-N
XLogP6.13
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.46
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine
CID 145056706
(E)-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]-3-(2-methylphenyl)pent-3-en-2-imine
CID 126661353
(1E,2S)-1-methoxyimino-1-(2-methylphenyl)heptan-2-ol
CID 134275721
ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine
CID 145056767
1-hex-1-en-2-yl-2-methylbenzene
CID 10535245
[(E)-[(E)-3-[2-[1-(4-cyanophenyl)ethenyl]phenyl]pent-3-en-2-ylidene]amino] propanoate
CID 126609895
1-methyl-2-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]benzene
CID 144990301
tetradecan-5-yl 2-methylbenzoate
CID 531583
(Z)-2-methyl-4-(2-methylphenyl)hex-4-enamide
CID 142370556
butan-2-one;2-methylheptane;1-methyl-2-(3-methylbut-2-en-2-yl)benzene
CID 143336788
1-[(2E,4Z)-3-butylhepta-2,4,6-trien-2-yl]-2-methylbenzene
CID 143561828
(5Z)-N-ethyl-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-amine
CID 171560882

Frequently Asked Questions

What is the IUPAC name of (E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine?
The IUPAC name of (E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine (CID 145056542) is (E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine.
What is the SMILES notation for (E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine?
The canonical SMILES for (E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine is C=C(O/N=C(C)/C(=C/C)c1ccccc1C)[C@@H](C)CCCC.
What is the InChIKey of (E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine?
The InChIKey is ZZMIASTZSVEYRP-IOYSJBNLSA-N. The full InChI is InChI=1S/C20H29NO/c1-7-9-12-15(3)18(6)22-21-17(5)19(8-2)20-14-11-10-13-16(20)4/h8,10-11,13-15H,6-7,9,12H2,1-5H3/b19-8-,21-17+/t15-/m0/s1.
What are the key properties of (E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine?
(E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine has a molecular weight of 299.46 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine is sourced from PubChem (CID 145056542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).