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

C23H44O3 — CID 71814732

IUPAC(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1/C=C/[C@H](C)O
InChIInChI=1S/C23H44O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(19-18-20(2)24)26-23(3,4)25-21/h18-22,24H,5-17H2,1-4H3/b19-18+/t20-,21+,22-/m0/s1
InChIKeyZVXQYVOVUSXHHB-LYJYBARKSA-N
MW368.60 g/mol
LogP6.53
Rot. Bonds15

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

(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol (PubChem CID 71814732) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is (E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol
PubChem CID71814732
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Name(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol
SMILESCCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1/C=C/[C@H](C)O
InChIInChI=1S/C23H44O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(19-18-20(2)24)26-23(3,4)25-21/h18-22,24H,5-17H2,1-4H3/b19-18+/t20-,21+,22-/m0/s1
InChIKeyZVXQYVOVUSXHHB-LYJYBARKSA-N
XLogP6.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 56.53
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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Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The IUPAC name of (E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol (CID 71814732) is (E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol.
What is the SMILES notation for (E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The canonical SMILES for (E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1/C=C/[C@H](C)O.
What is the InChIKey of (E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The InChIKey is ZVXQYVOVUSXHHB-LYJYBARKSA-N. The full InChI is InChI=1S/C23H44O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22(19-18-20(2)24)26-23(3,4)25-21/h18-22,24H,5-17H2,1-4H3/b19-18+/t20-,21+,22-/m0/s1.
What are the key properties of (E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol has a molecular weight of 368.60 g/mol, XLogP of 6.53, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol is sourced from PubChem (CID 71814732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).