5,5-dioctoxypent-1-en-2-ol

C21H42O3 — CID 169237184

IUPAC5,5-dioctoxypent-1-en-2-ol
SMILESC=C(O)CCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C21H42O3/c1-4-6-8-10-12-14-18-23-21(17-16-20(3)22)24-19-15-13-11-9-7-5-2/h21-22H,3-19H2,1-2H3
InChIKeyASZVDMIOHXZZJJ-UHFFFAOYSA-N
MW342.56 g/mol
LogP6.92
Rot. Bonds19

About 5,5-dioctoxypent-1-en-2-ol

5,5-dioctoxypent-1-en-2-ol (PubChem CID 169237184) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 5,5-dioctoxypent-1-en-2-ol.

Molecular Properties

Compound Name5,5-dioctoxypent-1-en-2-ol
PubChem CID169237184
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name5,5-dioctoxypent-1-en-2-ol
SMILESC=C(O)CCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C21H42O3/c1-4-6-8-10-12-14-18-23-21(17-16-20(3)22)24-19-15-13-11-9-7-5-2/h21-22H,3-19H2,1-2H3
InChIKeyASZVDMIOHXZZJJ-UHFFFAOYSA-N
XLogP6.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibutoxyoctane
CID 54557001
1-(4-methyl-1-nonoxypentoxy)nonane
CID 168756191
2-(1-hexoxyhexadecoxy)acetic acid
CID 175401569
4,4-di(tetradecoxy)butan-1-amine
CID 87630255
6-methyl-1,1-dioctoxyheptane
CID 171428766
4,4-dioctadecoxybutan-1-amine
CID 87498240
magnesium;1-(1-decoxyhexoxy)decane;bromide
CID 165175041
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
1,1,4,4-tetrabutoxybutane
CID 139887225
5-decylpentadec-1-en-2-ol
CID 177206420
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
3,3-dihexadecoxypropanoic acid
CID 88656990

Frequently Asked Questions

What is the IUPAC name of 5,5-dioctoxypent-1-en-2-ol?
The IUPAC name of 5,5-dioctoxypent-1-en-2-ol (CID 169237184) is 5,5-dioctoxypent-1-en-2-ol.
What is the SMILES notation for 5,5-dioctoxypent-1-en-2-ol?
The canonical SMILES for 5,5-dioctoxypent-1-en-2-ol is C=C(O)CCC(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of 5,5-dioctoxypent-1-en-2-ol?
The InChIKey is ASZVDMIOHXZZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-4-6-8-10-12-14-18-23-21(17-16-20(3)22)24-19-15-13-11-9-7-5-2/h21-22H,3-19H2,1-2H3.
What are the key properties of 5,5-dioctoxypent-1-en-2-ol?
5,5-dioctoxypent-1-en-2-ol has a molecular weight of 342.56 g/mol, XLogP of 6.92, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioctoxypent-1-en-2-ol is sourced from PubChem (CID 169237184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).