6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane

C17H32O4S2 — CID 158219996

IUPAC6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane
SMILESC.C=C(C)OCSCCC(CCCCC(=O)O)SCOC(=C)C
InChIInChI=1S/C16H28O4S2.CH4/c1-13(2)19-11-21-10-9-15(22-12-20-14(3)4)7-5-6-8-16(17)18;/h15H,1,3,5-12H2,2,4H3,(H,17,18);1H4
InChIKeyGDCYZNNSFZWIHI-UHFFFAOYSA-N
MW364.57 g/mol
LogP5.51
Rot. Bonds15

About 6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane

6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane (PubChem CID 158219996) has the molecular formula C17H32O4S2 and a molecular weight of 364.57 g/mol. Its IUPAC name is 6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane.

Molecular Properties

Compound Name6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane
PubChem CID158219996
Molecular FormulaC17H32O4S2
Molecular Weight364.57 g/mol
Exact Mass364.17
IUPAC Name6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane
SMILESC.C=C(C)OCSCCC(CCCCC(=O)O)SCOC(=C)C
InChIInChI=1S/C16H28O4S2.CH4/c1-13(2)19-11-21-10-9-15(22-12-20-14(3)4)7-5-6-8-16(17)18;/h15H,1,3,5-12H2,2,4H3,(H,17,18);1H4
InChIKeyGDCYZNNSFZWIHI-UHFFFAOYSA-N
XLogP5.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,8-bis(cyclopenta-2,4-dien-1-ylmethylsulfanyl)octanoic acid
CID 101375243
14-hydroxy-15-methylhexadec-15-enoic acid
CID 551190
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
5-(methoxymethylsulfanyl)pentanoic acid
CID 117097917
CID 155578841
CID 155578841
14-methylsulfanyldocosanoic acid
CID 134128397
8,9-bis(methoxycarbonyl)hexadecanedioic acid
CID 88773902
6-methylheptanoic acid;vanadium
CID 174623955
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
CID 21317536
5-hydroxy-6-methylhept-6-enoic acid
CID 22417308
6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
CID 91262333

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane?
The IUPAC name of 6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane (CID 158219996) is 6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane.
What is the SMILES notation for 6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane?
The canonical SMILES for 6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane is C.C=C(C)OCSCCC(CCCCC(=O)O)SCOC(=C)C.
What is the InChIKey of 6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane?
The InChIKey is GDCYZNNSFZWIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4S2.CH4/c1-13(2)19-11-21-10-9-15(22-12-20-14(3)4)7-5-6-8-16(17)18;/h15H,1,3,5-12H2,2,4H3,(H,17,18);1H4.
What are the key properties of 6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane?
6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane has a molecular weight of 364.57 g/mol, XLogP of 5.51, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(prop-1-en-2-yloxymethylsulfanyl)octanoic acid;methane is sourced from PubChem (CID 158219996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).