4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one

C19H28O4 — CID 54717177

IUPAC4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one
SMILESC=C1OC(=O)C(C(=O)CCCC/C=C\CCCCCCC)=C1O
InChIInChI=1S/C19H28O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(20)17-18(21)15(2)23-19(17)22/h9-10,21H,2-8,11-14H2,1H3/b10-9-
InChIKeyVDAHJHIDSRKZME-KTKRTIGZSA-N
MW320.43 g/mol
LogP4.92
Rot. Bonds12

About 4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one

4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one (PubChem CID 54717177) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one
PubChem CID54717177
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one
SMILESC=C1OC(=O)C(C(=O)CCCC/C=C\CCCCCCC)=C1O
InChIInChI=1S/C19H28O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(20)17-18(21)15(2)23-19(17)22/h9-10,21H,2-8,11-14H2,1H3/b10-9-
InChIKeyVDAHJHIDSRKZME-KTKRTIGZSA-N
XLogP4.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-hydroxy-2-(hydroxymethyl)-4-[(E)-octadec-8-enoyl]-2H-furan-5-one
CID 101147221
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
(4S)-3,4-dihydroxy-2-[(Z)-octadec-10-enoyl]cyclohex-2-en-1-one
CID 162894331
formaldehyde;octadec-9-enoic acid
CID 159210703
(Z)-1-(4-hydroxyphenyl)octadec-9-en-1-one
CID 14228728
(E)-triacont-15-ene-8,23-dione
CID 11849500
ethene;octadec-9-enoic acid
CID 173100265
(E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one
CID 68541486
icos-8-enoic acid
CID 53436342
(E)-docos-13-enoic acid
CID 87103770
octacos-17-enoic acid
CID 169276993

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one?
The IUPAC name of 4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one (CID 54717177) is 4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one.
What is the SMILES notation for 4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one?
The canonical SMILES for 4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one is C=C1OC(=O)C(C(=O)CCCC/C=C\CCCCCCC)=C1O.
What is the InChIKey of 4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one?
The InChIKey is VDAHJHIDSRKZME-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H28O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(20)17-18(21)15(2)23-19(17)22/h9-10,21H,2-8,11-14H2,1H3/b10-9-.
What are the key properties of 4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one?
4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one has a molecular weight of 320.43 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methylidene-3-[(Z)-tetradec-6-enoyl]furan-2-one is sourced from PubChem (CID 54717177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).