2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid

C17H32O2S — CID 58527436

IUPAC2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid
SMILESCC(C)=CCCC(C)CCCC(C)CCSCC(=O)O
InChIInChI=1S/C17H32O2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-13-17(18)19/h7,15-16H,5-6,8-13H2,1-4H3,(H,18,19)
InChIKeyUZZDZJFONDTZBS-UHFFFAOYSA-N
MW300.51 g/mol
LogP5.38
Rot. Bonds12

About 2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid

2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid (PubChem CID 58527436) has the molecular formula C17H32O2S and a molecular weight of 300.51 g/mol. Its IUPAC name is 2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid
PubChem CID58527436
Molecular FormulaC17H32O2S
Molecular Weight300.51 g/mol
Exact Mass300.21
IUPAC Name2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid
SMILESCC(C)=CCCC(C)CCCC(C)CCSCC(=O)O
InChIInChI=1S/C17H32O2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-13-17(18)19/h7,15-16H,5-6,8-13H2,1-4H3,(H,18,19)
InChIKeyUZZDZJFONDTZBS-UHFFFAOYSA-N
XLogP5.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.51
LogP ≤ 55.38
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 2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid?
The IUPAC name of 2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid (CID 58527436) is 2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid.
What is the SMILES notation for 2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid?
The canonical SMILES for 2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid is CC(C)=CCCC(C)CCCC(C)CCSCC(=O)O.
What is the InChIKey of 2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid?
The InChIKey is UZZDZJFONDTZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-13-17(18)19/h7,15-16H,5-6,8-13H2,1-4H3,(H,18,19).
What are the key properties of 2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid?
2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid has a molecular weight of 300.51 g/mol, XLogP of 5.38, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7,11-trimethyldodec-10-enylsulfanyl)acetic acid is sourced from PubChem (CID 58527436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).