(E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one

C14H21ClO2 — CID 57063115

IUPAC(E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one
SMILESCC/C(C(C)=O)=C(\CCl)C1=CCC(C)OC1C
InChIInChI=1S/C14H21ClO2/c1-5-12(10(3)16)14(8-15)13-7-6-9(2)17-11(13)4/h7,9,11H,5-6,8H2,1-4H3/b14-12-
InChIKeyHHAVLZCDOGDVCO-OWBHPGMISA-N
MW256.77 g/mol
LogP3.64
Rot. Bonds4

About (E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one

(E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one (PubChem CID 57063115) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is (E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one
PubChem CID57063115
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name(E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one
SMILESCC/C(C(C)=O)=C(\CCl)C1=CCC(C)OC1C
InChIInChI=1S/C14H21ClO2/c1-5-12(10(3)16)14(8-15)13-7-6-9(2)17-11(13)4/h7,9,11H,5-6,8H2,1-4H3/b14-12-
InChIKeyHHAVLZCDOGDVCO-OWBHPGMISA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chloro-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 89390528
1-(2-Chloro-3-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 117790587
Propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate
CID 123541259
Propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918327
1-[3-Chloro-6-(ethoxymethyl)cyclohexa-1,5-dien-1-yl]propan-1-one
CID 144434564
1-(5-Chloro-3-methyl-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)propan-1-one
CID 169687680

Frequently Asked Questions

What is the IUPAC name of (E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one?
The IUPAC name of (E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one (CID 57063115) is (E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one.
What is the SMILES notation for (E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one?
The canonical SMILES for (E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one is CC/C(C(C)=O)=C(\CCl)C1=CCC(C)OC1C.
What is the InChIKey of (E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one?
The InChIKey is HHAVLZCDOGDVCO-OWBHPGMISA-N. The full InChI is InChI=1S/C14H21ClO2/c1-5-12(10(3)16)14(8-15)13-7-6-9(2)17-11(13)4/h7,9,11H,5-6,8H2,1-4H3/b14-12-.
What are the key properties of (E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one?
(E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one has a molecular weight of 256.77 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one is sourced from PubChem (CID 57063115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).