(10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione

C18H25ClO4 — CID 102188509

IUPAC(10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione
SMILESCCC1OC(=O)CCCCC(=O)/C=C/C=C/C2C(O)C(Cl)CC12
InChIInChI=1S/C18H25ClO4/c1-2-16-14-11-15(19)18(22)13(14)9-5-3-7-12(20)8-4-6-10-17(21)23-16/h3,5,7,9,13-16,18,22H,2,4,6,8,10-11H2,1H3/b7-3+,9-5+
InChIKeyZWVVAYDRWLWBKX-DLYLGUBQSA-N
MW340.85 g/mol
LogP3.17
Rot. Bonds1

About (10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione

(10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione (PubChem CID 102188509) has the molecular formula C18H25ClO4 and a molecular weight of 340.85 g/mol. Its IUPAC name is (10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione.

Molecular Properties

Compound Name(10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione
PubChem CID102188509
Molecular FormulaC18H25ClO4
Molecular Weight340.85 g/mol
Exact Mass340.14
IUPAC Name(10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione
SMILESCCC1OC(=O)CCCCC(=O)/C=C/C=C/C2C(O)C(Cl)CC12
InChIInChI=1S/C18H25ClO4/c1-2-16-14-11-15(19)18(22)13(14)9-5-3-7-12(20)8-4-6-10-17(21)23-16/h3,5,7,9,13-16,18,22H,2,4,6,8,10-11H2,1H3/b7-3+,9-5+
InChIKeyZWVVAYDRWLWBKX-DLYLGUBQSA-N
XLogP3.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione?
The IUPAC name of (10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione (CID 102188509) is (10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione.
What is the SMILES notation for (10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione?
The canonical SMILES for (10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione is CCC1OC(=O)CCCCC(=O)/C=C/C=C/C2C(O)C(Cl)CC12.
What is the InChIKey of (10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione?
The InChIKey is ZWVVAYDRWLWBKX-DLYLGUBQSA-N. The full InChI is InChI=1S/C18H25ClO4/c1-2-16-14-11-15(19)18(22)13(14)9-5-3-7-12(20)8-4-6-10-17(21)23-16/h3,5,7,9,13-16,18,22H,2,4,6,8,10-11H2,1H3/b7-3+,9-5+.
What are the key properties of (10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione?
(10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione has a molecular weight of 340.85 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,12Z)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-10,12-diene-4,9-dione is sourced from PubChem (CID 102188509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).