octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate

C24H44O4 — CID 72631929

IUPACoctadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C1COC(C)(C)O1
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(25)22-21-27-24(2,3)28-22/h11-12,22H,4-10,13-21H2,1-3H3
InChIKeyXVYBONLXOSRNBC-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.72
Rot. Bonds17

About octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate

octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 72631929) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameoctadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID72631929
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Nameoctadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)C1COC(C)(C)O1
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(25)22-21-27-24(2,3)28-22/h11-12,22H,4-10,13-21H2,1-3H3
InChIKeyXVYBONLXOSRNBC-UHFFFAOYSA-N
XLogP6.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.72
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

(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (9Z)-octadec-9-enoate
CID 14866490
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 21159825
(5R)-5-[(Z)-docos-13-enyl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 101891753
(E,2R)-7-(2-hexyl-1,3-dioxolan-2-yl)-2-(methoxymethoxy)hept-4-enal
CID 134971173
ethyl (Z)-7-(2-hexyl-1,3-dioxolan-2-yl)hept-4-enoate
CID 134971242
9,12,15-Octadecatrienoic acid, 2,2-dimethyl-1,3-dioxolan-4-ylmethyl ester, (Z,Z,Z)-
CID 5364049
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 71749805
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (9Z)-9-octadecenoate
CID 582071
(2-oxo-1,3-dioxolan-4-yl)methyl (E)-octadec-9-enoate
CID 23168254
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 25006983
(2-Oxo-1,3-dioxolan-4-yl)methyl octadec-9-enoate
CID 53664327
(2-acetyl-2-methyl-1,3-dioxolan-4-yl)methyl (E)-dec-8-enoate
CID 58004868

Frequently Asked Questions

What is the IUPAC name of octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 72631929) is octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate is CCCCCCCCC=CCCCCCCCCOC(=O)C1COC(C)(C)O1.
What is the InChIKey of octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is XVYBONLXOSRNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(25)22-21-27-24(2,3)28-22/h11-12,22H,4-10,13-21H2,1-3H3.
What are the key properties of octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 396.61 g/mol, XLogP of 6.72, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 72631929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).