2-pentyl-2-prop-2-enylpropane-1,3-diol

C11H22O2 — CID 87313857

IUPAC2-pentyl-2-prop-2-enylpropane-1,3-diol
SMILESC=CCC(CO)(CO)CCCCC
InChIInChI=1S/C11H22O2/c1-3-5-6-8-11(9-12,10-13)7-4-2/h4,12-13H,2-3,5-10H2,1H3
InChIKeyDNOFJKJVULSFED-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.11
Rot. Bonds8

About 2-pentyl-2-prop-2-enylpropane-1,3-diol

2-pentyl-2-prop-2-enylpropane-1,3-diol (PubChem CID 87313857) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 2-pentyl-2-prop-2-enylpropane-1,3-diol.

Molecular Properties

Compound Name2-pentyl-2-prop-2-enylpropane-1,3-diol
PubChem CID87313857
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name2-pentyl-2-prop-2-enylpropane-1,3-diol
SMILESC=CCC(CO)(CO)CCCCC
InChIInChI=1S/C11H22O2/c1-3-5-6-8-11(9-12,10-13)7-4-2/h4,12-13H,2-3,5-10H2,1H3
InChIKeyDNOFJKJVULSFED-UHFFFAOYSA-N
XLogP2.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-di(undecyl)tridecan-1-ol
CID 176610401
2,2-dioctyldecan-1-ol
CID 87374856
2-pentyl-2-propylpropane-1,3-diol
CID 18188395
2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
CID 142452979
non-1-ene-4,4-diol
CID 87592774
2,2-bis(prop-2-enyl)hexan-1-amine
CID 175019785
2-decyl-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
CID 87965517
2-(aminomethyl)-2-tetradecylpropane-1,3-diol
CID 139977748
2-(3-methylbutyl)-2-pentylpropane-1,3-diol
CID 165147923
2,2-bis(prop-2-enyl)heptanenitrile
CID 87904800
4-chloro-4-prop-2-enylhexadec-1-ene
CID 88822813
6,6-dipentylundecane
CID 19690398

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-2-prop-2-enylpropane-1,3-diol?
The IUPAC name of 2-pentyl-2-prop-2-enylpropane-1,3-diol (CID 87313857) is 2-pentyl-2-prop-2-enylpropane-1,3-diol.
What is the SMILES notation for 2-pentyl-2-prop-2-enylpropane-1,3-diol?
The canonical SMILES for 2-pentyl-2-prop-2-enylpropane-1,3-diol is C=CCC(CO)(CO)CCCCC.
What is the InChIKey of 2-pentyl-2-prop-2-enylpropane-1,3-diol?
The InChIKey is DNOFJKJVULSFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-3-5-6-8-11(9-12,10-13)7-4-2/h4,12-13H,2-3,5-10H2,1H3.
What are the key properties of 2-pentyl-2-prop-2-enylpropane-1,3-diol?
2-pentyl-2-prop-2-enylpropane-1,3-diol has a molecular weight of 186.29 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-2-prop-2-enylpropane-1,3-diol is sourced from PubChem (CID 87313857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).