(E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol

C20H40O3 — CID 11493624

IUPAC(E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol
SMILESCCCCCCCCCCCCCC[C@@H](/C=C/CO)OCOC
InChIInChI=1S/C20H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-20(17-15-18-21)23-19-22-2/h15,17,20-21H,3-14,16,18-19H2,1-2H3/b17-15+/t20-/m0/s1
InChIKeyYNVFNWFYOZCHHN-UQCBTIDJSA-N
MW328.54 g/mol
LogP5.62
Rot. Bonds18

About (E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol

(E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol (PubChem CID 11493624) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is (E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol.

Molecular Properties

Compound Name(E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol
PubChem CID11493624
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name(E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol
SMILESCCCCCCCCCCCCCC[C@@H](/C=C/CO)OCOC
InChIInChI=1S/C20H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-20(17-15-18-21)23-19-22-2/h15,17,20-21H,3-14,16,18-19H2,1-2H3/b17-15+/t20-/m0/s1
InChIKeyYNVFNWFYOZCHHN-UQCBTIDJSA-N
XLogP5.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.62
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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Related Compounds

(e)-4r-Hydroxynonenal-dimethylacetal
CID 14159265
(e)-4-Hydroxy-2-nonenal-diethylacetal
CID 14298925
4-Hydroxynonenal-diethylacetal
CID 57319218
(E,4R,5S)-4-(methoxymethoxy)undec-2-en-5-ol
CID 10466412
(1R)-1-[(2S,6R)-2-ethoxy-3,6-dihydro-2H-pyran-6-yl]undecan-1-ol
CID 11381001
(E)-8-(methoxymethoxy)tridec-6-ene
CID 13267433
(E,4S)-4-(methoxymethoxy)tridec-2-en-1-ol
CID 56650372
4-Hydroxy-2-nonenal-dimethyl acetal
CID 57347575
(E,2S)-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 71814732
[(E)-12-hydroxy-1-methoxycarbonyloxydodec-2-en-4-yl] methyl carbonate
CID 101616302
(2E,4R)-4-(methoxymethoxy)octa-2,7-dien-1-ol
CID 102297137
(3E,12E)-8,8-dimethoxypentadeca-3,12-diene-2,14-diol
CID 134840282

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol?
The IUPAC name of (E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol (CID 11493624) is (E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol.
What is the SMILES notation for (E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol?
The canonical SMILES for (E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol is CCCCCCCCCCCCCC[C@@H](/C=C/CO)OCOC.
What is the InChIKey of (E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol?
The InChIKey is YNVFNWFYOZCHHN-UQCBTIDJSA-N. The full InChI is InChI=1S/C20H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-20(17-15-18-21)23-19-22-2/h15,17,20-21H,3-14,16,18-19H2,1-2H3/b17-15+/t20-/m0/s1.
What are the key properties of (E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol?
(E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol has a molecular weight of 328.54 g/mol, XLogP of 5.62, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol is sourced from PubChem (CID 11493624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).