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

C18H34O2S — CID 88953942

IUPAC2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid
SMILESCC(/C=C\CC(C)(C)C)C(C)(C)CC(C)(C)SCC(=O)O
InChIInChI=1S/C18H34O2S/c1-14(10-9-11-16(2,3)4)17(5,6)13-18(7,8)21-12-15(19)20/h9-10,14H,11-13H2,1-8H3,(H,19,20)/b10-9-
InChIKeySFVMPNHHVVXWKN-KTKRTIGZSA-N
MW314.54 g/mol
LogP5.63
Rot. Bonds8

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

2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid (PubChem CID 88953942) has the molecular formula C18H34O2S and a molecular weight of 314.54 g/mol. Its IUPAC name is 2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid
PubChem CID88953942
Molecular FormulaC18H34O2S
Molecular Weight314.54 g/mol
Exact Mass314.23
IUPAC Name2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid
SMILESCC(/C=C\CC(C)(C)C)C(C)(C)CC(C)(C)SCC(=O)O
InChIInChI=1S/C18H34O2S/c1-14(10-9-11-16(2,3)4)17(5,6)13-18(7,8)21-12-15(19)20/h9-10,14H,11-13H2,1-8H3,(H,19,20)/b10-9-
InChIKeySFVMPNHHVVXWKN-KTKRTIGZSA-N
XLogP5.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.54
LogP ≤ 55.63
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)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid (CID 88953942) is 2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid is CC(/C=C\CC(C)(C)C)C(C)(C)CC(C)(C)SCC(=O)O.
What is the InChIKey of 2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid?
The InChIKey is SFVMPNHHVVXWKN-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H34O2S/c1-14(10-9-11-16(2,3)4)17(5,6)13-18(7,8)21-12-15(19)20/h9-10,14H,11-13H2,1-8H3,(H,19,20)/b10-9-.
What are the key properties of 2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid?
2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid has a molecular weight of 314.54 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid is sourced from PubChem (CID 88953942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).