3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid

C20H32OS — CID 23084349

IUPAC3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid
SMILESC=C(CCCCCCCCC)C(=C)C(=C)C(C(=C)C)C(=O)S
InChIInChI=1S/C20H32OS/c1-7-8-9-10-11-12-13-14-16(4)17(5)18(6)19(15(2)3)20(21)22/h19H,2,4-14H2,1,3H3,(H,21,22)
InChIKeyQEQRZDUDAWLPIM-UHFFFAOYSA-N
MW320.54 g/mol
LogP6.44
Rot. Bonds13

About 3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid

3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid (PubChem CID 23084349) has the molecular formula C20H32OS and a molecular weight of 320.54 g/mol. Its IUPAC name is 3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid.

Molecular Properties

Compound Name3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid
PubChem CID23084349
Molecular FormulaC20H32OS
Molecular Weight320.54 g/mol
Exact Mass320.22
IUPAC Name3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid
SMILESC=C(CCCCCCCCC)C(=C)C(=C)C(C(=C)C)C(=O)S
InChIInChI=1S/C20H32OS/c1-7-8-9-10-11-12-13-14-16(4)17(5)18(6)19(15(2)3)20(21)22/h19H,2,4-14H2,1,3H3,(H,21,22)
InChIKeyQEQRZDUDAWLPIM-UHFFFAOYSA-N
XLogP6.44
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 173399640
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CID 3017847
2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol
CID 19752128
4,5,6-trimethylidenedodec-1-yn-3-ol
CID 175747518
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
11-methylidenetricosan-12-one
CID 146586592
3,4-dimethylideneoctan-2-one
CID 143941758
2-methylidenetridecanamide
CID 22648504
2-methylidenepentadecanamide
CID 57359889
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
ethene;tridecan-7-one
CID 159715360

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid?
The IUPAC name of 3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid (CID 23084349) is 3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid.
What is the SMILES notation for 3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid?
The canonical SMILES for 3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid is C=C(CCCCCCCCC)C(=C)C(=C)C(C(=C)C)C(=O)S.
What is the InChIKey of 3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid?
The InChIKey is QEQRZDUDAWLPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32OS/c1-7-8-9-10-11-12-13-14-16(4)17(5)18(6)19(15(2)3)20(21)22/h19H,2,4-14H2,1,3H3,(H,21,22).
What are the key properties of 3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid?
3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid has a molecular weight of 320.54 g/mol, XLogP of 6.44, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid is sourced from PubChem (CID 23084349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).