(4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one

C9H13NO — CID 123224865

IUPAC(4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one
SMILESC=C(C)C(=O)C(=C/C)/N=C/C
InChIInChI=1S/C9H13NO/c1-5-8(10-6-2)9(11)7(3)4/h5-6H,3H2,1-2,4H3/b8-5-,10-6+
InChIKeyZZIDOWRIWPUYGD-YBMVAOSUSA-N
MW151.21 g/mol
LogP2.13
Rot. Bonds3

About (4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one

(4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one (PubChem CID 123224865) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one.

Molecular Properties

Compound Name(4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one
PubChem CID123224865
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one
SMILESC=C(C)C(=O)C(=C/C)/N=C/C
InChIInChI=1S/C9H13NO/c1-5-8(10-6-2)9(11)7(3)4/h5-6H,3H2,1-2,4H3/b8-5-,10-6+
InChIKeyZZIDOWRIWPUYGD-YBMVAOSUSA-N
XLogP2.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(E)-2-methyl-4-(prop-2-enylideneamino)hex-4-en-3-one
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(Z)-4-(ethylideneamino)hex-4-en-3-one
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4-(Ethylideneamino)-2-methylhex-4-en-3-one
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(Z)-4-(ethylideneamino)-2,2-dimethylhex-4-en-3-one
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3-(Ethylideneamino)pent-3-en-2-one
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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one?
The IUPAC name of (4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one (CID 123224865) is (4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one.
What is the SMILES notation for (4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one?
The canonical SMILES for (4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one is C=C(C)C(=O)C(=C/C)/N=C/C.
What is the InChIKey of (4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one?
The InChIKey is ZZIDOWRIWPUYGD-YBMVAOSUSA-N. The full InChI is InChI=1S/C9H13NO/c1-5-8(10-6-2)9(11)7(3)4/h5-6H,3H2,1-2,4H3/b8-5-,10-6+.
What are the key properties of (4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one?
(4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one has a molecular weight of 151.21 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(ethylideneamino)-2-methylhexa-1,4-dien-3-one is sourced from PubChem (CID 123224865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).