(4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol

C14H28O2 — CID 12014936

IUPAC(4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol
SMILESCCCCCCC(/C=C/OC)[C@@H](O)CCC
InChIInChI=1S/C14H28O2/c1-4-6-7-8-10-13(11-12-16-3)14(15)9-5-2/h11-15H,4-10H2,1-3H3/b12-11+/t13?,14-/m0/s1
InChIKeyGXTJCQHUOVEWLI-DSZXMXHZSA-N
MW228.38 g/mol
LogP3.89
Rot. Bonds10

About (4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol

(4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol (PubChem CID 12014936) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol.

Molecular Properties

Compound Name(4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol
PubChem CID12014936
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol
SMILESCCCCCCC(/C=C/OC)[C@@H](O)CCC
InChIInChI=1S/C14H28O2/c1-4-6-7-8-10-13(11-12-16-3)14(15)9-5-2/h11-15H,4-10H2,1-3H3/b12-11+/t13?,14-/m0/s1
InChIKeyGXTJCQHUOVEWLI-DSZXMXHZSA-N
XLogP3.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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methoxymethane;tridecane-1,1-diol
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(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol?
The IUPAC name of (4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol (CID 12014936) is (4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol.
What is the SMILES notation for (4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol?
The canonical SMILES for (4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol is CCCCCCC(/C=C/OC)[C@@H](O)CCC.
What is the InChIKey of (4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol?
The InChIKey is GXTJCQHUOVEWLI-DSZXMXHZSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-6-7-8-10-13(11-12-16-3)14(15)9-5-2/h11-15H,4-10H2,1-3H3/b12-11+/t13?,14-/m0/s1.
What are the key properties of (4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol?
(4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol has a molecular weight of 228.38 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(E)-2-methoxyethenyl]undecan-4-ol is sourced from PubChem (CID 12014936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).