[(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate

C23H40O6 — CID 10409451

IUPAC[(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C/C(=O)OC)CO1
InChIInChI=1S/C23H40O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(25)28-19-23(18-24)16-20(17-29-23)15-22(26)27-2/h15,24H,3-14,16-19H2,1-2H3/b20-15-
InChIKeyUJWNKQHYTRYFHD-HKWRFOASSA-N
MW412.57 g/mol
LogP4.48
Rot. Bonds16

About [(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate

[(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate (PubChem CID 10409451) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate
PubChem CID10409451
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name[(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C/C(=O)OC)CO1
InChIInChI=1S/C23H40O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(25)28-19-23(18-24)16-20(17-29-23)15-22(26)27-2/h15,24H,3-14,16-19H2,1-2H3/b20-15-
InChIKeyUJWNKQHYTRYFHD-HKWRFOASSA-N
XLogP4.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate?
The IUPAC name of [(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate (CID 10409451) is [(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate.
What is the SMILES notation for [(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate?
The canonical SMILES for [(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C/C(=O)OC)CO1.
What is the InChIKey of [(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate?
The InChIKey is UJWNKQHYTRYFHD-HKWRFOASSA-N. The full InChI is InChI=1S/C23H40O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(25)28-19-23(18-24)16-20(17-29-23)15-22(26)27-2/h15,24H,3-14,16-19H2,1-2H3/b20-15-.
What are the key properties of [(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate?
[(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate has a molecular weight of 412.57 g/mol, XLogP of 4.48, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-(hydroxymethyl)-4-(2-methoxy-2-oxoethylidene)oxolan-2-yl]methyl tetradecanoate is sourced from PubChem (CID 10409451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).