(4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane

C21H40O2 — CID 11484174

IUPAC(4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-19(6-2)22-21(3,4)23-20/h6,19-20H,2,5,7-18H2,1,3-4H3/t19-,20-/m0/s1
InChIKeyBXLFGQIEQXWQOP-PMACEKPBSA-N
MW324.55 g/mol
LogP6.78
Rot. Bonds14

About (4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane

(4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane (PubChem CID 11484174) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is (4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane
PubChem CID11484174
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name(4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CCCCCCCCCCCCCC
InChIInChI=1S/C21H40O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-19(6-2)22-21(3,4)23-20/h6,19-20H,2,5,7-18H2,1,3-4H3/t19-,20-/m0/s1
InChIKeyBXLFGQIEQXWQOP-PMACEKPBSA-N
XLogP6.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyloxane
CID 11579383
4(5-Hexenyl)-2,2-dimethyl-1,3-dioxolane
CID 11458097
Non-8-en-2-one ethylene ketal
CID 25186484
(z,z)-6,9-Heneicosadien-11-one ethylene ketal
CID 129866832
9-Octadecenyl-1-O-glycerol, isopropylidene derivative
CID 13374781
(4S,5S)-4-ethenyl-5-pentyl-1,3-dioxolan-2-one
CID 10103862
(2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol
CID 25018184
2-(Deca-1,4-dien-1-YL)-2-decyl-1,3-dioxolane
CID 71422196
(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 71814732
(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]octan-1-ol
CID 72708008
1-Dodecoxybut-3-en-2-yl methyl carbonate
CID 102200836
(2S,3R)-3-ethenyl-2-methyl-1,4-dioxaspiro[4.5]decane
CID 134846281

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane (CID 11484174) is (4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane is C=C[C@@H]1OC(C)(C)O[C@H]1CCCCCCCCCCCCCC.
What is the InChIKey of (4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane?
The InChIKey is BXLFGQIEQXWQOP-PMACEKPBSA-N. The full InChI is InChI=1S/C21H40O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-19(6-2)22-21(3,4)23-20/h6,19-20H,2,5,7-18H2,1,3-4H3/t19-,20-/m0/s1.
What are the key properties of (4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane?
(4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane has a molecular weight of 324.55 g/mol, XLogP of 6.78, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane is sourced from PubChem (CID 11484174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).