methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate

C13H20O3 — CID 15480381

IUPACmethyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate
SMILESCCCCCC1=C/C(=C\C(=O)OC)CCO1
InChIInChI=1S/C13H20O3/c1-3-4-5-6-12-9-11(7-8-16-12)10-13(14)15-2/h9-10H,3-8H2,1-2H3/b11-10-
InChIKeyBCHVEYYRJLWQOC-KHPPLWFESA-N
MW224.30 g/mol
LogP2.97
Rot. Bonds5

About methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate

methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate (PubChem CID 15480381) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate
PubChem CID15480381
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate
SMILESCCCCCC1=C/C(=C\C(=O)OC)CCO1
InChIInChI=1S/C13H20O3/c1-3-4-5-6-12-9-11(7-8-16-12)10-13(14)15-2/h9-10H,3-8H2,1-2H3/b11-10-
InChIKeyBCHVEYYRJLWQOC-KHPPLWFESA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.97
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

methyl (2E)-2-(oxolan-2-ylidene)acetate
CID 12999931
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 67120808
3-butyl-6-pentyl-2,3-dihydropyran-4-one
CID 10561126
dimethyl 2-(6-oxo-2,3-dihydropyran-4-yl)propanedioate
CID 14862281
methyl (E)-hept-2-enoate
CID 5368087
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
1-dodecyl-2-phenylbenzene;methyl prop-2-enoate
CID 174679155
2-heptadecyloxirene
CID 91445376
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
5-butyl-N-methoxyfuran-3-imine
CID 174903780
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate (CID 15480381) is methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate is CCCCCC1=C/C(=C\C(=O)OC)CCO1.
What is the InChIKey of methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate?
The InChIKey is BCHVEYYRJLWQOC-KHPPLWFESA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-5-6-12-9-11(7-8-16-12)10-13(14)15-2/h9-10H,3-8H2,1-2H3/b11-10-.
What are the key properties of methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate?
methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate has a molecular weight of 224.30 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(6-pentyl-2,3-dihydropyran-4-ylidene)acetate is sourced from PubChem (CID 15480381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).