(E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride

C14H21ClO3 — CID 87701598

IUPAC(E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride
SMILESCC(C)[C@H](C(=O)Cl)C(=O)/C=C/C(=O)[C@@H](C)C(C)C
InChIInChI=1S/C14H21ClO3/c1-8(2)10(5)11(16)6-7-12(17)13(9(3)4)14(15)18/h6-10,13H,1-5H3/b7-6+/t10-,13-/m0/s1
InChIKeyRQBHFKVLFIVFJP-UVTYEAHQSA-N
MW272.77 g/mol
LogP3.01
Rot. Bonds7

About (E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride

(E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride (PubChem CID 87701598) has the molecular formula C14H21ClO3 and a molecular weight of 272.77 g/mol. Its IUPAC name is (E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride.

Molecular Properties

Compound Name(E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride
PubChem CID87701598
Molecular FormulaC14H21ClO3
Molecular Weight272.77 g/mol
Exact Mass272.12
IUPAC Name(E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride
SMILESCC(C)[C@H](C(=O)Cl)C(=O)/C=C/C(=O)[C@@H](C)C(C)C
InChIInChI=1S/C14H21ClO3/c1-8(2)10(5)11(16)6-7-12(17)13(9(3)4)14(15)18/h6-10,13H,1-5H3/b7-6+/t10-,13-/m0/s1
InChIKeyRQBHFKVLFIVFJP-UVTYEAHQSA-N
XLogP3.01
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.77
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride?
The IUPAC name of (E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride (CID 87701598) is (E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride.
What is the SMILES notation for (E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride?
The canonical SMILES for (E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride is CC(C)[C@H](C(=O)Cl)C(=O)/C=C/C(=O)[C@@H](C)C(C)C.
What is the InChIKey of (E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride?
The InChIKey is RQBHFKVLFIVFJP-UVTYEAHQSA-N. The full InChI is InChI=1S/C14H21ClO3/c1-8(2)10(5)11(16)6-7-12(17)13(9(3)4)14(15)18/h6-10,13H,1-5H3/b7-6+/t10-,13-/m0/s1.
What are the key properties of (E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride?
(E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride has a molecular weight of 272.77 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,7S)-7,8-dimethyl-3,6-dioxo-2-propan-2-ylnon-4-enoyl chloride is sourced from PubChem (CID 87701598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).