2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid

C20H38O2S — CID 88953863

IUPAC2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid
SMILESCCC(C)(C)C/C=C\C(C)(CC)C(C)(C)CC(C)SCC(=O)O
InChIInChI=1S/C20H38O2S/c1-9-18(4,5)12-11-13-20(8,10-2)19(6,7)14-16(3)23-15-17(21)22/h11,13,16H,9-10,12,14-15H2,1-8H3,(H,21,22)/b13-11-
InChIKeyFGHZGPYKOCQUBP-QBFSEMIESA-N
MW342.59 g/mol
LogP6.41
Rot. Bonds11

About 2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid

2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid (PubChem CID 88953863) has the molecular formula C20H38O2S and a molecular weight of 342.59 g/mol. Its IUPAC name is 2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid
PubChem CID88953863
Molecular FormulaC20H38O2S
Molecular Weight342.59 g/mol
Exact Mass342.26
IUPAC Name2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid
SMILESCCC(C)(C)C/C=C\C(C)(CC)C(C)(C)CC(C)SCC(=O)O
InChIInChI=1S/C20H38O2S/c1-9-18(4,5)12-11-13-20(8,10-2)19(6,7)14-16(3)23-15-17(21)22/h11,13,16H,9-10,12,14-15H2,1-8H3,(H,21,22)/b13-11-
InChIKeyFGHZGPYKOCQUBP-QBFSEMIESA-N
XLogP6.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid (CID 88953863) is 2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid is CCC(C)(C)C/C=C\C(C)(CC)C(C)(C)CC(C)SCC(=O)O.
What is the InChIKey of 2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid?
The InChIKey is FGHZGPYKOCQUBP-QBFSEMIESA-N. The full InChI is InChI=1S/C20H38O2S/c1-9-18(4,5)12-11-13-20(8,10-2)19(6,7)14-16(3)23-15-17(21)22/h11,13,16H,9-10,12,14-15H2,1-8H3,(H,21,22)/b13-11-.
What are the key properties of 2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid?
2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid has a molecular weight of 342.59 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-5-ethyl-4,4,5,9,9-pentamethylundec-6-en-2-yl]sulfanylacetic acid is sourced from PubChem (CID 88953863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).