ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol

C14H25NO3 — CID 168972822

IUPACethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol
SMILESC=C/C=C\C=C(/C)C(O)(O)N1CCC(O)C1.CC
InChIInChI=1S/C12H19NO3.C2H6/c1-3-4-5-6-10(2)12(15,16)13-8-7-11(14)9-13;1-2/h3-6,11,14-16H,1,7-9H2,2H3;1-2H3/b5-4-,10-6+;
InChIKeyNCJKPEXFDDTQQX-CTCRGEBPSA-N
MW255.36 g/mol
LogP1.41
Rot. Bonds4

About ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol

ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol (PubChem CID 168972822) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol.

Molecular Properties

Compound Nameethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol
PubChem CID168972822
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol
SMILESC=C/C=C\C=C(/C)C(O)(O)N1CCC(O)C1.CC
InChIInChI=1S/C12H19NO3.C2H6/c1-3-4-5-6-10(2)12(15,16)13-8-7-11(14)9-13;1-2/h3-6,11,14-16H,1,7-9H2,2H3;1-2H3/b5-4-,10-6+;
InChIKeyNCJKPEXFDDTQQX-CTCRGEBPSA-N
XLogP1.41
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol?
The IUPAC name of ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol (CID 168972822) is ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol.
What is the SMILES notation for ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol?
The canonical SMILES for ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol is C=C/C=C\C=C(/C)C(O)(O)N1CCC(O)C1.CC.
What is the InChIKey of ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol?
The InChIKey is NCJKPEXFDDTQQX-CTCRGEBPSA-N. The full InChI is InChI=1S/C12H19NO3.C2H6/c1-3-4-5-6-10(2)12(15,16)13-8-7-11(14)9-13;1-2/h3-6,11,14-16H,1,7-9H2,2H3;1-2H3/b5-4-,10-6+;.
What are the key properties of ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol?
ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol has a molecular weight of 255.36 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol is sourced from PubChem (CID 168972822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).