(2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol

C17H34O3 — CID 87369660

IUPAC(2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol
SMILESC=CCCCCO[C@@H](CO)C(O)C(CCC)CCCC
InChIInChI=1S/C17H34O3/c1-4-7-9-10-13-20-16(14-18)17(19)15(11-6-3)12-8-5-2/h4,15-19H,1,5-14H2,2-3H3/t15?,16-,17?/m0/s1
InChIKeyICXKTQZEQVCZSY-CGZBRXJRSA-N
MW286.46 g/mol
LogP3.69
Rot. Bonds14

About (2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol

(2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol (PubChem CID 87369660) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is (2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol.

Molecular Properties

Compound Name(2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol
PubChem CID87369660
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Name(2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol
SMILESC=CCCCCO[C@@H](CO)C(O)C(CCC)CCCC
InChIInChI=1S/C17H34O3/c1-4-7-9-10-13-20-16(14-18)17(19)15(11-6-3)12-8-5-2/h4,15-19H,1,5-14H2,2-3H3/t15?,16-,17?/m0/s1
InChIKeyICXKTQZEQVCZSY-CGZBRXJRSA-N
XLogP3.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
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

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CID 6444047
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CID 73394
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CID 20838707
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol?
The IUPAC name of (2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol (CID 87369660) is (2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol.
What is the SMILES notation for (2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol?
The canonical SMILES for (2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol is C=CCCCCO[C@@H](CO)C(O)C(CCC)CCCC.
What is the InChIKey of (2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol?
The InChIKey is ICXKTQZEQVCZSY-CGZBRXJRSA-N. The full InChI is InChI=1S/C17H34O3/c1-4-7-9-10-13-20-16(14-18)17(19)15(11-6-3)12-8-5-2/h4,15-19H,1,5-14H2,2-3H3/t15?,16-,17?/m0/s1.
What are the key properties of (2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol?
(2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol has a molecular weight of 286.46 g/mol, XLogP of 3.69, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hex-5-enoxy-4-propyloctane-1,3-diol is sourced from PubChem (CID 87369660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).