[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

C24H42O4 — CID 95162554

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h8-9,11-12,22H,4-7,10,13-21H2,1-3H3/b9-8-,12-11-/t22-/m1/s1
InChIKeyOGLQRMONVRWDKV-ACHLGWJNSA-N
MW394.60 g/mol
LogP6.49
Rot. Bonds16

About [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 95162554) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID95162554
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h8-9,11-12,22H,4-7,10,13-21H2,1-3H3/b9-8-,12-11-/t22-/m1/s1
InChIKeyOGLQRMONVRWDKV-ACHLGWJNSA-N
XLogP6.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.49
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'}

Analyze [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-8,11,14,17-tetraenoate
CID 123530891
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 25007348
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 66739132
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate
CID 10834719
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate
CID 10760747
(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one
CID 14705447
[3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate
CID 170846327
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate (CID 95162554) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is OGLQRMONVRWDKV-ACHLGWJNSA-N. The full InChI is InChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h8-9,11-12,22H,4-7,10,13-21H2,1-3H3/b9-8-,12-11-/t22-/m1/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 394.60 g/mol, XLogP of 6.49, 16 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 (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 95162554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).