(4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol

C19H38O3 — CID 62705403

IUPAC(4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol
SMILESC=CC[C@@H](O)C[C@@H](CCCCCCCCCCC)OCOC
InChIInChI=1S/C19H38O3/c1-4-6-7-8-9-10-11-12-13-15-19(22-17-21-3)16-18(20)14-5-2/h5,18-20H,2,4,6-17H2,1,3H3/t18-,19-/m1/s1
InChIKeyQUJAUWIZRYITCX-RTBURBONSA-N
MW314.51 g/mol
LogP5.22
Rot. Bonds17

About (4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol

(4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol (PubChem CID 62705403) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is (4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol.

Molecular Properties

Compound Name(4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol
PubChem CID62705403
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name(4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol
SMILESC=CC[C@@H](O)C[C@@H](CCCCCCCCCCC)OCOC
InChIInChI=1S/C19H38O3/c1-4-6-7-8-9-10-11-12-13-15-19(22-17-21-3)16-18(20)14-5-2/h5,18-20H,2,4,6-17H2,1,3H3/t18-,19-/m1/s1
InChIKeyQUJAUWIZRYITCX-RTBURBONSA-N
XLogP5.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol?
The IUPAC name of (4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol (CID 62705403) is (4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol.
What is the SMILES notation for (4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol?
The canonical SMILES for (4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol is C=CC[C@@H](O)C[C@@H](CCCCCCCCCCC)OCOC.
What is the InChIKey of (4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol?
The InChIKey is QUJAUWIZRYITCX-RTBURBONSA-N. The full InChI is InChI=1S/C19H38O3/c1-4-6-7-8-9-10-11-12-13-15-19(22-17-21-3)16-18(20)14-5-2/h5,18-20H,2,4,6-17H2,1,3H3/t18-,19-/m1/s1.
What are the key properties of (4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol?
(4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol has a molecular weight of 314.51 g/mol, XLogP of 5.22, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-(methoxymethoxy)heptadec-1-en-4-ol is sourced from PubChem (CID 62705403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).