2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol

C19H38O4 — CID 141449008

IUPAC2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol
SMILESC=CCCCCCCCCCC(CO)CC(O)CC(CO)CO
InChIInChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-17(14-20)12-19(23)13-18(15-21)16-22/h2,17-23H,1,3-16H2
InChIKeyNFWYIRXBXMASRS-UHFFFAOYSA-N
MW330.51 g/mol
LogP3.03
Rot. Bonds17

About 2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol

2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol (PubChem CID 141449008) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol
PubChem CID141449008
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Name2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol
SMILESC=CCCCCCCCCCC(CO)CC(O)CC(CO)CO
InChIInChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-17(14-20)12-19(23)13-18(15-21)16-22/h2,17-23H,1,3-16H2
InChIKeyNFWYIRXBXMASRS-UHFFFAOYSA-N
XLogP3.03
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 53.03
H-Bond Donors ≤ 54
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-dec-9-enylpropane-1,3-diol
CID 135271441
(2R,4R)-nonadec-18-ene-1,2,4-triol
CID 171749801
(2S)-2-ethylundec-10-en-1-ol
CID 170849034
13-pent-4-enylheptacosa-1,26-diene
CID 91232021
(4R,5R)-pentadec-14-ene-1,4,5-triol
CID 11747294
2-hexyldecane-1,4-diol
CID 54102250
nonadec-18-en-7-ol
CID 54362965
(9S)-heptadec-1-en-9-ol
CID 86644250
1-(2-hydroxydec-9-enoxy)dec-9-en-2-ol
CID 87864573
octadec-1-ene;propane-1,2,3-triol
CID 87523216
(6R,8R)-trideca-1,12-diene-6,8-diol
CID 10584668
7-pentyltridec-1-ene
CID 123620244

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol?
The IUPAC name of 2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol (CID 141449008) is 2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol is C=CCCCCCCCCCC(CO)CC(O)CC(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol?
The InChIKey is NFWYIRXBXMASRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-17(14-20)12-19(23)13-18(15-21)16-22/h2,17-23H,1,3-16H2.
What are the key properties of 2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol?
2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol has a molecular weight of 330.51 g/mol, XLogP of 3.03, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-undec-10-enylheptane-1,4,7-triol is sourced from PubChem (CID 141449008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).