[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate

C20H34O5 — CID 44562008

IUPAC[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)CCCCCC)OC1=O
InChIInChI=1S/C20H34O5/c1-3-5-7-9-10-12-17-14-20(15-21,25-19(17)23)16-24-18(22)13-11-8-6-4-2/h12,21H,3-11,13-16H2,1-2H3/b17-12-
InChIKeyFBDLEYJIBNDFKA-ATVHPVEESA-N
MW354.49 g/mol
LogP4.07
Rot. Bonds13

About [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate

[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate (PubChem CID 44562008) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate.

Molecular Properties

Compound Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
PubChem CID44562008
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate
SMILESCCCCCC/C=C1/CC(CO)(COC(=O)CCCCCC)OC1=O
InChIInChI=1S/C20H34O5/c1-3-5-7-9-10-12-17-14-20(15-21,25-19(17)23)16-24-18(22)13-11-8-6-4-2/h12,21H,3-11,13-16H2,1-2H3/b17-12-
InChIKeyFBDLEYJIBNDFKA-ATVHPVEESA-N
XLogP4.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
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'}

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Related Compounds

(+)-Annonacin
CID 354398
Acetogenins
CID 393472
2-Propenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester
CID 5281484
Plagionicin A
CID 44583892
Tonkinecin
CID 177289
2-methyl-4-[2,8,11-trihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2H-furan-5-one
CID 357928
Howiicin F
CID 15011271
Muricatetrocin C
CID 72813674
(Z)-(2-(hydroxymethyl)-4-(3-isobutyl-5-methylhexylidene)-5-oxo-tetrahydrofuran-2-yl)methyl pivalate
CID 5471818
2-Butenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester, (2E)-
CID 5281485
(E)-2-(2-(hydroxymethyl)-4-(3-isobutyl-5-methylhexylidene)-5-oxo-tetrahydrofuran-2-yl)ethyl pivalate
CID 6520576
Murisolin
CID 11399084

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate?
The IUPAC name of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate (CID 44562008) is [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate.
What is the SMILES notation for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate?
The canonical SMILES for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate is CCCCCC/C=C1/CC(CO)(COC(=O)CCCCCC)OC1=O.
What is the InChIKey of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate?
The InChIKey is FBDLEYJIBNDFKA-ATVHPVEESA-N. The full InChI is InChI=1S/C20H34O5/c1-3-5-7-9-10-12-17-14-20(15-21,25-19(17)23)16-24-18(22)13-11-8-6-4-2/h12,21H,3-11,13-16H2,1-2H3/b17-12-.
What are the key properties of [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate?
[(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate has a molecular weight of 354.49 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-heptylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl heptanoate is sourced from PubChem (CID 44562008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).