1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol

C18H34O3S — CID 144658323

IUPAC1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol
SMILESCC/C=C\C(CC)OC(C)C(S)CC(O)OC1CCCCC1
InChIInChI=1S/C18H34O3S/c1-4-6-10-15(5-2)20-14(3)17(22)13-18(19)21-16-11-8-7-9-12-16/h6,10,14-19,22H,4-5,7-9,11-13H2,1-3H3/b10-6-
InChIKeySADWAOIKSVKNQR-POHAHGRESA-N
MW330.53 g/mol
LogP4.49
Rot. Bonds10

About 1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol

1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol (PubChem CID 144658323) has the molecular formula C18H34O3S and a molecular weight of 330.53 g/mol. Its IUPAC name is 1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol.

Molecular Properties

Compound Name1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol
PubChem CID144658323
Molecular FormulaC18H34O3S
Molecular Weight330.53 g/mol
Exact Mass330.22
IUPAC Name1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol
SMILESCC/C=C\C(CC)OC(C)C(S)CC(O)OC1CCCCC1
InChIInChI=1S/C18H34O3S/c1-4-6-10-15(5-2)20-14(3)17(22)13-18(19)21-16-11-8-7-9-12-16/h6,10,14-19,22H,4-5,7-9,11-13H2,1-3H3/b10-6-
InChIKeySADWAOIKSVKNQR-POHAHGRESA-N
XLogP4.49
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol?
The IUPAC name of 1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol (CID 144658323) is 1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol.
What is the SMILES notation for 1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol?
The canonical SMILES for 1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol is CC/C=C\C(CC)OC(C)C(S)CC(O)OC1CCCCC1.
What is the InChIKey of 1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol?
The InChIKey is SADWAOIKSVKNQR-POHAHGRESA-N. The full InChI is InChI=1S/C18H34O3S/c1-4-6-10-15(5-2)20-14(3)17(22)13-18(19)21-16-11-8-7-9-12-16/h6,10,14-19,22H,4-5,7-9,11-13H2,1-3H3/b10-6-.
What are the key properties of 1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol?
1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol has a molecular weight of 330.53 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxy-4-[(Z)-hept-4-en-3-yl]oxy-3-sulfanylpentan-1-ol is sourced from PubChem (CID 144658323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).