1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one

C24H46O4 — CID 56946847

IUPAC1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
SMILESCCCCCCCCCCCCC(=O)CCCCCOC[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-14-17-22(25)18-15-13-16-19-26-20-23-21-27-24(2,3)28-23/h23H,4-21H2,1-3H3/t23-/m0/s1
InChIKeyOJBRSPDBAKMHPD-QHCPKHFHSA-N
MW398.63 g/mol
LogP6.59
Rot. Bonds19

About 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one

1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one (PubChem CID 56946847) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one.

Molecular Properties

Compound Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
PubChem CID56946847
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one
SMILESCCCCCCCCCCCCC(=O)CCCCCOC[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-14-17-22(25)18-15-13-16-19-26-20-23-21-27-24(2,3)28-23/h23H,4-21H2,1-3H3/t23-/m0/s1
InChIKeyOJBRSPDBAKMHPD-QHCPKHFHSA-N
XLogP6.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]propan-1-ol
CID 56946744
(4S)-4-(4-bromobutoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 118624680
4-[(2-methyl-2-tridecyl-1,3-dioxolan-4-yl)methoxy]butane-1-thiol
CID 88985097
(4S)-4-(2-methoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 57158294
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 8-bromooctanoate
CID 10688302
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
4-[4-[(2-hydroxy-2-pentyl-1,3-dioxolan-4-yl)methoxy]butoxymethyl]-2-pentyl-1,3-dioxolan-2-ol
CID 58971744
(4S)-2,2-dimethyl-4-(octylsulfanyloxymethyl)-1,3-dioxolane
CID 166695399
2,2-dimethyl-4-(2-propoxyhexadecoxymethyl)-1,3-dioxolane
CID 622798
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one?
The IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one (CID 56946847) is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one.
What is the SMILES notation for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one?
The canonical SMILES for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one is CCCCCCCCCCCCC(=O)CCCCCOC[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one?
The InChIKey is OJBRSPDBAKMHPD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-14-17-22(25)18-15-13-16-19-26-20-23-21-27-24(2,3)28-23/h23H,4-21H2,1-3H3/t23-/m0/s1.
What are the key properties of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one?
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one has a molecular weight of 398.63 g/mol, XLogP of 6.59, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]octadecan-6-one is sourced from PubChem (CID 56946847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).