1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone

C43H74O4 — CID 58473238

IUPAC1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(C(C)=O)C(C(C)=O)O1
InChIInChI=1S/C43H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46-41(39(3)44)42(47-43)40(4)45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-42H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyHUEWSVCGWQUISB-KWXKLSQISA-N
MW655.06 g/mol
LogP13.05
Rot. Bonds32

About 1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone

1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone (PubChem CID 58473238) has the molecular formula C43H74O4 and a molecular weight of 655.06 g/mol. Its IUPAC name is 1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone
PubChem CID58473238
Molecular FormulaC43H74O4
Molecular Weight655.06 g/mol
Exact Mass654.56
IUPAC Name1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(C(C)=O)C(C(C)=O)O1
InChIInChI=1S/C43H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46-41(39(3)44)42(47-43)40(4)45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-42H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyHUEWSVCGWQUISB-KWXKLSQISA-N
XLogP13.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 513.05
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 1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone (CID 58473238) is 1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC(C(C)=O)C(C(C)=O)O1.
What is the InChIKey of 1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone?
The InChIKey is HUEWSVCGWQUISB-KWXKLSQISA-N. The full InChI is InChI=1S/C43H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46-41(39(3)44)42(47-43)40(4)45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-42H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone?
1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone has a molecular weight of 655.06 g/mol, XLogP of 13.05, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 58473238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).