ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol

C18H34O5 — CID 144552480

IUPACethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol
SMILESC=C.C=C.C=CCCCC(CO)OC1CC(O)[C@H](C)C(CO)O1
InChIInChI=1S/C14H26O5.2C2H4/c1-3-4-5-6-11(8-15)18-14-7-12(17)10(2)13(9-16)19-14;2*1-2/h3,10-17H,1,4-9H2,2H3;2*1-2H2/t10-,11?,12?,13?,14?;;/m0../s1
InChIKeySPJHOSJBOWVRKQ-FCNRCYQGSA-N
MW330.47 g/mol
LogP2.43
Rot. Bonds8

About ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol

ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol (PubChem CID 144552480) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol.

Molecular Properties

Compound Nameethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol
PubChem CID144552480
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Nameethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol
SMILESC=C.C=C.C=CCCCC(CO)OC1CC(O)[C@H](C)C(CO)O1
InChIInChI=1S/C14H26O5.2C2H4/c1-3-4-5-6-11(8-15)18-14-7-12(17)10(2)13(9-16)19-14;2*1-2/h3,10-17H,1,4-9H2,2H3;2*1-2H2/t10-,11?,12?,13?,14?;;/m0../s1
InChIKeySPJHOSJBOWVRKQ-FCNRCYQGSA-N
XLogP2.43
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol?
The IUPAC name of ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol (CID 144552480) is ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol.
What is the SMILES notation for ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol?
The canonical SMILES for ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol is C=C.C=C.C=CCCCC(CO)OC1CC(O)[C@H](C)C(CO)O1.
What is the InChIKey of ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol?
The InChIKey is SPJHOSJBOWVRKQ-FCNRCYQGSA-N. The full InChI is InChI=1S/C14H26O5.2C2H4/c1-3-4-5-6-11(8-15)18-14-7-12(17)10(2)13(9-16)19-14;2*1-2/h3,10-17H,1,4-9H2,2H3;2*1-2H2/t10-,11?,12?,13?,14?;;/m0../s1.
What are the key properties of ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol?
ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol has a molecular weight of 330.47 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(3S)-6-(1-hydroxyhept-6-en-2-yloxy)-2-(hydroxymethyl)-3-methyloxan-4-ol is sourced from PubChem (CID 144552480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).