2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol

C16H30O4 — CID 57145019

IUPAC2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol
SMILESCC=CC(C=CC)CCCOCCC(CO)(CO)CO
InChIInChI=1S/C16H30O4/c1-3-6-15(7-4-2)8-5-10-20-11-9-16(12-17,13-18)14-19/h3-4,6-7,15,17-19H,5,8-14H2,1-2H3
InChIKeyARKSSUIFBQNWRB-UHFFFAOYSA-N
MW286.41 g/mol
LogP1.90
Rot. Bonds12

About 2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol

2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol (PubChem CID 57145019) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol
PubChem CID57145019
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol
SMILESCC=CC(C=CC)CCCOCCC(CO)(CO)CO
InChIInChI=1S/C16H30O4/c1-3-6-15(7-4-2)8-5-10-20-11-9-16(12-17,13-18)14-19/h3-4,6-7,15,17-19H,5,8-14H2,1-2H3
InChIKeyARKSSUIFBQNWRB-UHFFFAOYSA-N
XLogP1.90
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[2-(2-hydroxyethoxy)ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87583491
2-[8-[10-hydroxy-9,9-bis(hydroxymethyl)decoxy]octyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88594791
2-(2-methylpropyl)-2-(2-propoxyethyl)propane-1,3-diol
CID 106459753
2-(aminomethyl)-2-ethyl-4-(3-methylbutoxy)butan-1-ol
CID 106508329
2-(aminomethyl)-4-methyl-2-(2-propoxyethyl)pentan-1-ol
CID 106507904
2-(aminomethyl)-2-(2-propoxyethyl)pentan-1-ol
CID 106506442
2-(hydroxymethyl)-2-[2-(4-hydroxy-2-methylpentoxy)ethyl]propane-1,3-diol
CID 174493040
5-(3,3-dimethylbutoxy)pentan-2-ol
CID 66227654
5-(3,3,3-trifluoropropoxy)pentan-2-ol
CID 82958309
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
1,4-bis[2-(3-methylbutoxy)ethoxy]-2-[2-(3-methylbutoxy)ethoxymethyl]-2-[[4-[2-(3-methylbutoxy)ethoxy]-2-[2-[2-(3-methylbutoxy)ethoxy]ethoxymethyl]-2-[2-(3-methylbutoxy)ethoxymethyl]butoxy]methyl]butane
CID 166562519
2-[2-(dihydroxymethoxy)ethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88669419

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol (CID 57145019) is 2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol is CC=CC(C=CC)CCCOCCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol?
The InChIKey is ARKSSUIFBQNWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-3-6-15(7-4-2)8-5-10-20-11-9-16(12-17,13-18)14-19/h3-4,6-7,15,17-19H,5,8-14H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol has a molecular weight of 286.41 g/mol, XLogP of 1.90, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[2-(4-prop-1-enylhept-5-enoxy)ethyl]propane-1,3-diol is sourced from PubChem (CID 57145019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).