ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate

C10H13ClO3 — CID 155077143

IUPACethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C(Cl)CCCO1
InChIInChI=1S/C10H13ClO3/c1-2-13-10(12)6-5-9-8(11)4-3-7-14-9/h5-6H,2-4,7H2,1H3/b6-5+
InChIKeyOJESCHATUTVUJK-AATRIKPKSA-N
MW216.66 g/mol
LogP2.37
Rot. Bonds3

About ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate

ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate (PubChem CID 155077143) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate
PubChem CID155077143
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Nameethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C(Cl)CCCO1
InChIInChI=1S/C10H13ClO3/c1-2-13-10(12)6-5-9-8(11)4-3-7-14-9/h5-6H,2-4,7H2,1H3/b6-5+
InChIKeyOJESCHATUTVUJK-AATRIKPKSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate (CID 155077143) is ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate is CCOC(=O)/C=C/C1=C(Cl)CCCO1.
What is the InChIKey of ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate?
The InChIKey is OJESCHATUTVUJK-AATRIKPKSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-2-13-10(12)6-5-9-8(11)4-3-7-14-9/h5-6H,2-4,7H2,1H3/b6-5+.
What are the key properties of ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate?
ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate has a molecular weight of 216.66 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate is sourced from PubChem (CID 155077143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).