(E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol

C19H32O3 — CID 11162631

IUPAC(E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol
SMILESCCCCC#C[C@](O)(/C=C/CCCC)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C19H32O3/c1-5-7-9-11-14-19(20,15-12-10-8-6-2)17-13-16-21-18(3,4)22-17/h11,14,17,20H,5-10,13,16H2,1-4H3/b14-11+/t17-,19+/m0/s1
InChIKeyQDKFTXGUQCNEKO-ZCMXQVGASA-N
MW308.46 g/mol
LogP4.20
Rot. Bonds7

About (E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol

(E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol (PubChem CID 11162631) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol.

Molecular Properties

Compound Name(E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol
PubChem CID11162631
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol
SMILESCCCCC#C[C@](O)(/C=C/CCCC)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C19H32O3/c1-5-7-9-11-14-19(20,15-12-10-8-6-2)17-13-16-21-18(3,4)22-17/h11,14,17,20H,5-10,13,16H2,1-4H3/b14-11+/t17-,19+/m0/s1
InChIKeyQDKFTXGUQCNEKO-ZCMXQVGASA-N
XLogP4.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.20
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol?
The IUPAC name of (E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol (CID 11162631) is (E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol.
What is the SMILES notation for (E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol?
The canonical SMILES for (E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol is CCCCC#C[C@](O)(/C=C/CCCC)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of (E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol?
The InChIKey is QDKFTXGUQCNEKO-ZCMXQVGASA-N. The full InChI is InChI=1S/C19H32O3/c1-5-7-9-11-14-19(20,15-12-10-8-6-2)17-13-16-21-18(3,4)22-17/h11,14,17,20H,5-10,13,16H2,1-4H3/b14-11+/t17-,19+/m0/s1.
What are the key properties of (E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol?
(E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol has a molecular weight of 308.46 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R)-7-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]tridec-5-en-8-yn-7-ol is sourced from PubChem (CID 11162631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).