[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate

C17H30O4 — CID 71770228

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-12-16(18)19-13-15-14-20-17(2,3)21-15/h4,15H,1,5-14H2,2-3H3/t15-/m1/s1
InChIKeyQEQAGQLSTVBDEO-OAHLLOKOSA-N
MW298.42 g/mol
LogP3.99
Rot. Bonds11

About [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate (PubChem CID 71770228) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate
PubChem CID71770228
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-12-16(18)19-13-15-14-20-17(2,3)21-15/h4,15H,1,5-14H2,2-3H3/t15-/m1/s1
InChIKeyQEQAGQLSTVBDEO-OAHLLOKOSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glyceryl diacetate 1-oleate
CID 5363239
(4R,5R)-5-heptyl-4-pent-4-en-2-yloxyoxolan-2-one
CID 44426427
(Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid
CID 52943700
Glyceryl diacetate 2-oleate
CID 5363238
2,3-Dimethoxypropyl oleate
CID 89593651
(e)-1,3-Diacetoxypropan-2-yl octadec-9-enoate
CID 6536847
1,2,3-Tri-10(Z)-undecenoyl glycerol
CID 13365716
Propane-1,2,3-triyl tris(dec-9-enoate)
CID 87659115
9Z-octadecenoic acid, 2-(1-oxobutoxy)-1-[(1-oxobutoxy)methyl]ethyl ester
CID 129717576
1-Oleoyl-2,3-dibutyroyl-rac-glycerol
CID 129725464
2,3-Bis(acetyloxy)propyl (9Z)-9-octadecenoate
CID 6430588
Glyceryl diacetate 2-linolenate
CID 21159744

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate (CID 71770228) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate is C=CCCCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate?
The InChIKey is QEQAGQLSTVBDEO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-5-6-7-8-9-10-11-12-16(18)19-13-15-14-20-17(2,3)21-15/h4,15H,1,5-14H2,2-3H3/t15-/m1/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate has a molecular weight of 298.42 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl undec-10-enoate is sourced from PubChem (CID 71770228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).