(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

C22H42O3 — CID 71812938

IUPAC(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1/C=C/CO
InChIInChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20-21(18-16-19-23)25-22(2,3)24-20/h16,18,20-21,23H,4-15,17,19H2,1-3H3/b18-16+/t20-,21+/m1/s1
InChIKeyLEMKNMPHDRNLGV-VLHGIWIZSA-N
MW354.58 g/mol
LogP6.15
Rot. Bonds15

About (E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (PubChem CID 71812938) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is (E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
PubChem CID71812938
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1/C=C/CO
InChIInChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20-21(18-16-19-23)25-22(2,3)24-20/h16,18,20-21,23H,4-15,17,19H2,1-3H3/b18-16+/t20-,21+/m1/s1
InChIKeyLEMKNMPHDRNLGV-VLHGIWIZSA-N
XLogP6.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.15
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'}

Analyze (E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol with MolForge

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Related Compounds

(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
CID 25170830
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
(E)-3-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 11449729
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144
(E)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 25269666
(2S,3S)-2-[(E)-3-chloroprop-1-enyl]-3-heptyloxirane
CID 11413296

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (CID 71812938) is (E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1/C=C/CO.
What is the InChIKey of (E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The InChIKey is LEMKNMPHDRNLGV-VLHGIWIZSA-N. The full InChI is InChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20-21(18-16-19-23)25-22(2,3)24-20/h16,18,20-21,23H,4-15,17,19H2,1-3H3/b18-16+/t20-,21+/m1/s1.
What are the key properties of (E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol has a molecular weight of 354.58 g/mol, XLogP of 6.15, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 71812938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).