(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one

C10H15NO — CID 144835585

IUPAC(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one
SMILESC=C(C)/C(=C\N=C(C)C)C(C)=O
InChIInChI=1S/C10H15NO/c1-7(2)10(9(5)12)6-11-8(3)4/h6H,1H2,2-5H3/b10-6+
InChIKeySBTPNXXYQQFLIV-UXBLZVDNSA-N
MW165.24 g/mol
LogP2.52
Rot. Bonds3

About (3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one

(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one (PubChem CID 144835585) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one.

Molecular Properties

Compound Name(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one
PubChem CID144835585
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one
SMILESC=C(C)/C(=C\N=C(C)C)C(C)=O
InChIInChI=1S/C10H15NO/c1-7(2)10(9(5)12)6-11-8(3)4/h6H,1H2,2-5H3/b10-6+
InChIKeySBTPNXXYQQFLIV-UXBLZVDNSA-N
XLogP2.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.52
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(1,1,1-trifluorobutan-2-ylideneamino)methylidene]hex-5-en-3-one
CID 88966370
1-(2,4-dimethyl-3H-pyridin-3-id-5-yl)ethanone;yttrium
CID 59654139
2,4-Dimethyl-1-(methylideneamino)penta-1,4-dien-3-one
CID 91262529
(E)-1-(ethylideneamino)-2-methylhex-1-en-3-one
CID 117646574
2,3,5-trimethyl-3H-pyridin-4-one
CID 129911067
2,4-Dimethylpyrrol-3-one
CID 140979367
(3E)-4-methyl-3-[(methylideneamino)methylidene]pent-4-en-2-one
CID 142225882
1-[(2E)-8-acetyl-1-azacycloocta-2,5,6,8-tetraen-3-yl]ethanone
CID 143490302
ethane;1-(2-methyl-4-methylidene-3H-pyridin-5-yl)ethanone
CID 166484260
2-Methyl-4-propan-2-ylpyrrol-3-one
CID 178028823
(E)-3-methyl-4-(propan-2-ylideneamino)but-3-en-2-one
CID 142023043
(4E)-4-[(pentan-2-ylideneamino)methylidene]hex-5-en-3-one
CID 142311013

Frequently Asked Questions

What is the IUPAC name of (3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one?
The IUPAC name of (3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one (CID 144835585) is (3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one.
What is the SMILES notation for (3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one?
The canonical SMILES for (3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one is C=C(C)/C(=C\N=C(C)C)C(C)=O.
What is the InChIKey of (3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one?
The InChIKey is SBTPNXXYQQFLIV-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H15NO/c1-7(2)10(9(5)12)6-11-8(3)4/h6H,1H2,2-5H3/b10-6+.
What are the key properties of (3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one?
(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one has a molecular weight of 165.24 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-one is sourced from PubChem (CID 144835585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).