(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol

C20H38O3 — CID 11186446

IUPAC(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol
SMILESC=CC[C@](O)(CCCCCCCCCCC)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C20H38O3/c1-5-7-8-9-10-11-12-13-14-16-20(21,15-6-2)18-17-22-19(3,4)23-18/h6,18,21H,2,5,7-17H2,1,3-4H3/t18-,20-/m0/s1
InChIKeyJBOJGGWDJBKOJN-ICSRJNTNSA-N
MW326.52 g/mol
LogP5.37
Rot. Bonds13

About (4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol

(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol (PubChem CID 11186446) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol.

Molecular Properties

Compound Name(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol
PubChem CID11186446
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol
SMILESC=CC[C@](O)(CCCCCCCCCCC)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C20H38O3/c1-5-7-8-9-10-11-12-13-14-16-20(21,15-6-2)18-17-22-19(3,4)23-18/h6,18,21H,2,5,7-17H2,1,3-4H3/t18-,20-/m0/s1
InChIKeyJBOJGGWDJBKOJN-ICSRJNTNSA-N
XLogP5.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(2,2-Dimethyl-1,3-dioxolan-4-yl)hepta-1,6-dien-4-ol
CID 12186232
(2R)-2-[(4R,5R)-5-cyclohexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 44232882
(Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol
CID 135048432
2-[(4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
CID 10375956
(4S)-2,2-dimethyl-4-[(4R)-4-(2-methylprop-2-enoxy)tridec-1-en-4-yl]-1,3-dioxolane
CID 11314170
(4S)-2,2-dimethyl-4-[(4R)-4-prop-2-enoxypentadec-1-en-4-yl]-1,3-dioxolane
CID 11394482
6-(2-Ethyl-1,3-dioxolan-2-yl)-4-methylhept-1-en-4-ol
CID 10513559
4-[(4R,5R)-5-(4-hydroxyhepta-1,6-dien-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]hepta-1,6-dien-4-ol
CID 18646905
4-(2-Ethylhexoxymethyl)-2,2-bis(prop-2-enyl)-1,3-dioxolane
CID 66879550
(6S,7S,10S)-10-methyl-7-non-8-en-3-yl-1,4,8-trioxaspiro[4.5]decan-6-ol
CID 67671667
1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol
CID 70643078
3-Pentoxy-2,3-bis(prop-2-enyl)octane-1,2-diol
CID 88489141

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol?
The IUPAC name of (4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol (CID 11186446) is (4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol.
What is the SMILES notation for (4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol?
The canonical SMILES for (4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol is C=CC[C@](O)(CCCCCCCCCCC)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol?
The InChIKey is JBOJGGWDJBKOJN-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H38O3/c1-5-7-8-9-10-11-12-13-14-16-20(21,15-6-2)18-17-22-19(3,4)23-18/h6,18,21H,2,5,7-17H2,1,3-4H3/t18-,20-/m0/s1.
What are the key properties of (4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol?
(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol has a molecular weight of 326.52 g/mol, XLogP of 5.37, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadec-1-en-4-ol is sourced from PubChem (CID 11186446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).