4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol

C11H20OS — CID 13149359

IUPAC4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CCCSC
InChIInChI=1S/C11H20OS/c1-4-7-11(12,8-5-2)9-6-10-13-3/h4-5,12H,1-2,6-10H2,3H3
InChIKeyBWLJODREBDTBPV-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.01
Rot. Bonds8

About 4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol

4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol (PubChem CID 13149359) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol
PubChem CID13149359
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)CCCSC
InChIInChI=1S/C11H20OS/c1-4-7-11(12,8-5-2)9-6-10-13-3/h4-5,12H,1-2,6-10H2,3H3
InChIKeyBWLJODREBDTBPV-UHFFFAOYSA-N
XLogP3.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol?
The IUPAC name of 4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol (CID 13149359) is 4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol?
The canonical SMILES for 4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)CCCSC.
What is the InChIKey of 4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol?
The InChIKey is BWLJODREBDTBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-4-7-11(12,8-5-2)9-6-10-13-3/h4-5,12H,1-2,6-10H2,3H3.
What are the key properties of 4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol?
4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol has a molecular weight of 200.35 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylpropyl)hepta-1,6-dien-4-ol is sourced from PubChem (CID 13149359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).