(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate

C30H48O5 — CID 134450531

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C30H48O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32-28(6-2)29(31)33-25-27-26-34-30(3,4)35-27/h7-8,10-11,13-14,16-17,19-20,27-28H,5-6,9,12,15,18,21-26H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyBMPPQUPZDGJUIC-NEUKSRIFSA-N
MW488.71 g/mol
LogP7.40
Rot. Bonds19

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate (PubChem CID 134450531) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
PubChem CID134450531
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)OCC1COC(C)(C)O1
InChIInChI=1S/C30H48O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32-28(6-2)29(31)33-25-27-26-34-30(3,4)35-27/h7-8,10-11,13-14,16-17,19-20,27-28H,5-6,9,12,15,18,21-26H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyBMPPQUPZDGJUIC-NEUKSRIFSA-N
XLogP7.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate (CID 134450531) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)OCC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?
The InChIKey is BMPPQUPZDGJUIC-NEUKSRIFSA-N. The full InChI is InChI=1S/C30H48O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32-28(6-2)29(31)33-25-27-26-34-30(3,4)35-27/h7-8,10-11,13-14,16-17,19-20,27-28H,5-6,9,12,15,18,21-26H2,1-4H3/b8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate has a molecular weight of 488.71 g/mol, XLogP of 7.40, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate is sourced from PubChem (CID 134450531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).