ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate

C14H22O3 — CID 134859374

IUPACethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate
SMILESCCCCCC1=C/C(=C/C(=O)OCC)CCO1
InChIInChI=1S/C14H22O3/c1-3-5-6-7-13-10-12(8-9-17-13)11-14(15)16-4-2/h10-11H,3-9H2,1-2H3/b12-11+
InChIKeyOFANQQYIQBIXLV-VAWYXSNFSA-N
MW238.33 g/mol
LogP3.36
Rot. Bonds6

About ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate

ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate (PubChem CID 134859374) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate
PubChem CID134859374
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate
SMILESCCCCCC1=C/C(=C/C(=O)OCC)CCO1
InChIInChI=1S/C14H22O3/c1-3-5-6-7-13-10-12(8-9-17-13)11-14(15)16-4-2/h10-11H,3-9H2,1-2H3/b12-11+
InChIKeyOFANQQYIQBIXLV-VAWYXSNFSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-n-pentyl-2H-pyran-2-one
CID 33960
Phomopsinone A
CID 101578423
Kava
CID 5281052
4-methyl-6-[8-(4-methyl-2-oxo-2H-pyran-6-yl)octyl]-2H-pyran-2-one
CID 1810986
2H-Pyran-2-one, 4-methoxy-5-methyl-6-propyl-
CID 11309896
2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122
Pyrenocine L
CID 76309266
6-Heptyl-4-methylpyran-2-one
CID 21520139
4-Methoxy-6-nonylpyran-2-one
CID 44264720
4-Methoxy-3-methyl-6-(4-methylpentyl)pyran-2-one
CID 146684006
:3n-Valeryl-4,5-dihydrophthalide
CID 91704075
Daldiniapyrone
CID 10912069

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate (CID 134859374) is ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate is CCCCCC1=C/C(=C/C(=O)OCC)CCO1.
What is the InChIKey of ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate?
The InChIKey is OFANQQYIQBIXLV-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-5-6-7-13-10-12(8-9-17-13)11-14(15)16-4-2/h10-11H,3-9H2,1-2H3/b12-11+.
What are the key properties of ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate?
ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate has a molecular weight of 238.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate is sourced from PubChem (CID 134859374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).