(3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one

C11H16ClNO — CID 91601734

IUPAC(3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one
SMILESCC(=O)/C=C(Cl)\C=C(C)\N=C\C(C)C
InChIInChI=1S/C11H16ClNO/c1-8(2)7-13-9(3)5-11(12)6-10(4)14/h5-8H,1-4H3/b9-5+,11-6+,13-7+
InChIKeyIVVCMOUQOHVLIB-PRXUXZGGSA-N
MW213.71 g/mol
LogP3.33
Rot. Bonds4

About (3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one

(3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one (PubChem CID 91601734) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is (3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one
PubChem CID91601734
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name(3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one
SMILESCC(=O)/C=C(Cl)\C=C(C)\N=C\C(C)C
InChIInChI=1S/C11H16ClNO/c1-8(2)7-13-9(3)5-11(12)6-10(4)14/h5-8H,1-4H3/b9-5+,11-6+,13-7+
InChIKeyIVVCMOUQOHVLIB-PRXUXZGGSA-N
XLogP3.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one?
The IUPAC name of (3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one (CID 91601734) is (3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one is CC(=O)/C=C(Cl)\C=C(C)\N=C\C(C)C.
What is the InChIKey of (3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one?
The InChIKey is IVVCMOUQOHVLIB-PRXUXZGGSA-N. The full InChI is InChI=1S/C11H16ClNO/c1-8(2)7-13-9(3)5-11(12)6-10(4)14/h5-8H,1-4H3/b9-5+,11-6+,13-7+.
What are the key properties of (3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one?
(3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one has a molecular weight of 213.71 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-4-chloro-6-(2-methylpropylideneamino)hepta-3,5-dien-2-one is sourced from PubChem (CID 91601734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).