methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate

C18H24O5 — CID 10495929

IUPACmethyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate
SMILESCOC(=O)/C=C1/CCC=C(C#CCCCOC2CCCCO2)O1
InChIInChI=1S/C18H24O5/c1-20-17(19)14-16-10-7-9-15(23-16)8-3-2-5-12-21-18-11-4-6-13-22-18/h9,14,18H,2,4-7,10-13H2,1H3/b16-14-
InChIKeyXSEJFAVKOGSGRL-PEZBUJJGSA-N
MW320.39 g/mol
LogP3.06
Rot. Bonds5

About methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate

methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate (PubChem CID 10495929) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate
PubChem CID10495929
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namemethyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate
SMILESCOC(=O)/C=C1/CCC=C(C#CCCCOC2CCCCO2)O1
InChIInChI=1S/C18H24O5/c1-20-17(19)14-16-10-7-9-15(23-16)8-3-2-5-12-21-18-11-4-6-13-22-18/h9,14,18H,2,4-7,10-13H2,1H3/b16-14-
InChIKeyXSEJFAVKOGSGRL-PEZBUJJGSA-N
XLogP3.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate (CID 10495929) is methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate is COC(=O)/C=C1/CCC=C(C#CCCCOC2CCCCO2)O1.
What is the InChIKey of methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate?
The InChIKey is XSEJFAVKOGSGRL-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H24O5/c1-20-17(19)14-16-10-7-9-15(23-16)8-3-2-5-12-21-18-11-4-6-13-22-18/h9,14,18H,2,4-7,10-13H2,1H3/b16-14-.
What are the key properties of methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate?
methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate has a molecular weight of 320.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[6-[5-(oxan-2-yloxy)pent-1-ynyl]-3,4-dihydropyran-2-ylidene]acetate is sourced from PubChem (CID 10495929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).