(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one

C25H46O3 — CID 56945434

IUPAC(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one
SMILESCCCCCCCCCCCCC(=O)/C=C/CCCCC[C@H]1COC(C)(C)O1
InChIInChI=1S/C25H46O3/c1-4-5-6-7-8-9-10-11-13-16-19-23(26)20-17-14-12-15-18-21-24-22-27-25(2,3)28-24/h17,20,24H,4-16,18-19,21-22H2,1-3H3/b20-17+/t24-/m0/s1
InChIKeyFNNCJTLKSBRPRW-ARHOYUFESA-N
MW394.64 g/mol
LogP7.52
Rot. Bonds18

About (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one

(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one (PubChem CID 56945434) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one.

Molecular Properties

Compound Name(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one
PubChem CID56945434
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one
SMILESCCCCCCCCCCCCC(=O)/C=C/CCCCC[C@H]1COC(C)(C)O1
InChIInChI=1S/C25H46O3/c1-4-5-6-7-8-9-10-11-13-16-19-23(26)20-17-14-12-15-18-21-24-22-27-25(2,3)28-24/h17,20,24H,4-16,18-19,21-22H2,1-3H3/b20-17+/t24-/m0/s1
InChIKeyFNNCJTLKSBRPRW-ARHOYUFESA-N
XLogP7.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one?
The IUPAC name of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one (CID 56945434) is (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one.
What is the SMILES notation for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one?
The canonical SMILES for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one is CCCCCCCCCCCCC(=O)/C=C/CCCCC[C@H]1COC(C)(C)O1.
What is the InChIKey of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one?
The InChIKey is FNNCJTLKSBRPRW-ARHOYUFESA-N. The full InChI is InChI=1S/C25H46O3/c1-4-5-6-7-8-9-10-11-13-16-19-23(26)20-17-14-12-15-18-21-24-22-27-25(2,3)28-24/h17,20,24H,4-16,18-19,21-22H2,1-3H3/b20-17+/t24-/m0/s1.
What are the key properties of (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one?
(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one has a molecular weight of 394.64 g/mol, XLogP of 7.52, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]icos-6-en-8-one is sourced from PubChem (CID 56945434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).