(Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol

C20H38O4 — CID 135048432

IUPAC(Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol
SMILESCCCCCCCCC[C@](O)(/C=C\[C@@H](C)CO)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C20H38O4/c1-5-6-7-8-9-10-11-13-20(22,14-12-17(2)15-21)18-16-23-19(3,4)24-18/h12,14,17-18,21-22H,5-11,13,15-16H2,1-4H3/b14-12-/t17-,18+,20+/m1/s1
InChIKeyLIUNERRYERRHSV-AFCDGMDYSA-N
MW342.52 g/mol
LogP4.19
Rot. Bonds12

About (Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol

(Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol (PubChem CID 135048432) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is (Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol.

Molecular Properties

Compound Name(Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol
PubChem CID135048432
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name(Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol
SMILESCCCCCCCCC[C@](O)(/C=C\[C@@H](C)CO)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C20H38O4/c1-5-6-7-8-9-10-11-13-20(22,14-12-17(2)15-21)18-16-23-19(3,4)24-18/h12,14,17-18,21-22H,5-11,13,15-16H2,1-4H3/b14-12-/t17-,18+,20+/m1/s1
InChIKeyLIUNERRYERRHSV-AFCDGMDYSA-N
XLogP4.19
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
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

(4R)-4-(1,1-difluorononyl)-2,2-dimethyl-1,3-dioxolane
CID 21178127
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-2-ol
CID 151976958
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-en-2-ol
CID 11470214
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
(E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-en-1-ol
CID 100917328
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium
CID 177451904
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol
CID 11148148
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol
CID 101142461

Frequently Asked Questions

What is the IUPAC name of (Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol?
The IUPAC name of (Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol (CID 135048432) is (Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol.
What is the SMILES notation for (Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol?
The canonical SMILES for (Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol is CCCCCCCCC[C@](O)(/C=C\[C@@H](C)CO)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol?
The InChIKey is LIUNERRYERRHSV-AFCDGMDYSA-N. The full InChI is InChI=1S/C20H38O4/c1-5-6-7-8-9-10-11-13-20(22,14-12-17(2)15-21)18-16-23-19(3,4)24-18/h12,14,17-18,21-22H,5-11,13,15-16H2,1-4H3/b14-12-/t17-,18+,20+/m1/s1.
What are the key properties of (Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol?
(Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol has a molecular weight of 342.52 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol is sourced from PubChem (CID 135048432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).