ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate

C15H23ClO3 — CID 15480392

IUPACethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate
SMILESCCCCCC1=C/C(=C\C(=O)OCC)CC(CCl)O1
InChIInChI=1S/C15H23ClO3/c1-3-5-6-7-13-8-12(9-14(11-16)19-13)10-15(17)18-4-2/h8,10,14H,3-7,9,11H2,1-2H3/b12-10+
InChIKeyIKUPICMOOHUBQC-ZRDIBKRKSA-N
MW286.80 g/mol
LogP3.97
Rot. Bonds7

About ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate

ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate (PubChem CID 15480392) has the molecular formula C15H23ClO3 and a molecular weight of 286.80 g/mol. Its IUPAC name is ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate
PubChem CID15480392
Molecular FormulaC15H23ClO3
Molecular Weight286.80 g/mol
Exact Mass286.13
IUPAC Nameethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate
SMILESCCCCCC1=C/C(=C\C(=O)OCC)CC(CCl)O1
InChIInChI=1S/C15H23ClO3/c1-3-5-6-7-13-8-12(9-14(11-16)19-13)10-15(17)18-4-2/h8,10,14H,3-7,9,11H2,1-2H3/b12-10+
InChIKeyIKUPICMOOHUBQC-ZRDIBKRKSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Kimbelactone A
CID 57415163
Coibacin C
CID 102452153
ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate
CID 134859374
4-(3-Chloropropyl)-5,6-dipropylpyran-2-one
CID 15892813
Propan-2-yl 4-chloro-6-ethenyl-5-ethylcyclohexa-1,5-diene-1-carboxylate
CID 123541259
1-Buta-1,3-dien-2-yl-4-(3-chloropropoxy)cyclohexa-1,3-diene;ethane;methyl 2-methylprop-2-enoate
CID 142141391
(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane
CID 143997241
(2R)-2-(9-chloro-8-methylnona-3,5,8-trienyl)-2,3-dihydropyran-6-one
CID 162855376
3-Chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 13412090
(2S,3S)-3-chloro-4-methyl-2-propan-2-yl-2,3-dihydropyran-6-one
CID 13412091
methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate
CID 15480381
ethyl (2Z)-2-(2-methyl-6-pentyl-2,3-dihydropyran-4-ylidene)acetate
CID 15480389

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate (CID 15480392) is ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate is CCCCCC1=C/C(=C\C(=O)OCC)CC(CCl)O1.
What is the InChIKey of ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate?
The InChIKey is IKUPICMOOHUBQC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H23ClO3/c1-3-5-6-7-13-8-12(9-14(11-16)19-13)10-15(17)18-4-2/h8,10,14H,3-7,9,11H2,1-2H3/b12-10+.
What are the key properties of ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate?
ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate has a molecular weight of 286.80 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[2-(chloromethyl)-6-pentyl-2,3-dihydropyran-4-ylidene]acetate is sourced from PubChem (CID 15480392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).