(E,6S,7S)-nonadec-2-ene-1,6,7-triol

C19H38O3 — CID 11347574

IUPAC(E,6S,7S)-nonadec-2-ene-1,6,7-triol
SMILESCCCCCCCCCCCC[C@H](O)[C@@H](O)CC/C=C/CO
InChIInChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-12-15-18(21)19(22)16-13-11-14-17-20/h11,14,18-22H,2-10,12-13,15-17H2,1H3/b14-11+/t18-,19-/m0/s1
InChIKeyUWHCAOSLVSCMJB-XVGLWEHYSA-N
MW314.51 g/mol
LogP4.35
Rot. Bonds16

About (E,6S,7S)-nonadec-2-ene-1,6,7-triol

(E,6S,7S)-nonadec-2-ene-1,6,7-triol (PubChem CID 11347574) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is (E,6S,7S)-nonadec-2-ene-1,6,7-triol.

Molecular Properties

Compound Name(E,6S,7S)-nonadec-2-ene-1,6,7-triol
PubChem CID11347574
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name(E,6S,7S)-nonadec-2-ene-1,6,7-triol
SMILESCCCCCCCCCCCC[C@H](O)[C@@H](O)CC/C=C/CO
InChIInChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-12-15-18(21)19(22)16-13-11-14-17-20/h11,14,18-22H,2-10,12-13,15-17H2,1H3/b14-11+/t18-,19-/m0/s1
InChIKeyUWHCAOSLVSCMJB-XVGLWEHYSA-N
XLogP4.35
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(Z)-octacos-19-ene-10,11-diol
CID 87651448
tridec-2-ene-1,10,11-triol
CID 163934524
nonacosane-14,15-diol
CID 91509633
(E)-heptadec-9-ene-6,7-diol
CID 173310595
(Z)-hexadec-4-ene-7,8-diol
CID 118508493
(E)-nonadec-2-en-1-ol
CID 10869774
(11Z)-icosa-2,11-dien-1-ol
CID 173009253
(E)-undec-2-en-1-ol
CID 5365004
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
(2S,3S)-decane-1,2,3-triol
CID 12619492
(2E,6E,10E)-tricosa-2,6,10-trien-1-ol
CID 11461788
(2R,3R)-undecane-1,2,3-triol
CID 15641124

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-nonadec-2-ene-1,6,7-triol?
The IUPAC name of (E,6S,7S)-nonadec-2-ene-1,6,7-triol (CID 11347574) is (E,6S,7S)-nonadec-2-ene-1,6,7-triol.
What is the SMILES notation for (E,6S,7S)-nonadec-2-ene-1,6,7-triol?
The canonical SMILES for (E,6S,7S)-nonadec-2-ene-1,6,7-triol is CCCCCCCCCCCC[C@H](O)[C@@H](O)CC/C=C/CO.
What is the InChIKey of (E,6S,7S)-nonadec-2-ene-1,6,7-triol?
The InChIKey is UWHCAOSLVSCMJB-XVGLWEHYSA-N. The full InChI is InChI=1S/C19H38O3/c1-2-3-4-5-6-7-8-9-10-12-15-18(21)19(22)16-13-11-14-17-20/h11,14,18-22H,2-10,12-13,15-17H2,1H3/b14-11+/t18-,19-/m0/s1.
What are the key properties of (E,6S,7S)-nonadec-2-ene-1,6,7-triol?
(E,6S,7S)-nonadec-2-ene-1,6,7-triol has a molecular weight of 314.51 g/mol, XLogP of 4.35, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6S,7S)-nonadec-2-ene-1,6,7-triol is sourced from PubChem (CID 11347574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).