[4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate

C34H62O4S3 — CID 175414773

IUPAC[4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate
SMILESC=CC(=O)OCCC(=O)C(C)C(=O)CCC(S)C(S)C(S)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H62O4S3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(39)34(41)32(40)25-24-29(35)28(3)30(36)26-27-38-33(37)5-2/h5,28,31-32,34,39-41H,2,4,6-27H2,1,3H3
InChIKeyHNXDBCKGFRRVKJ-UHFFFAOYSA-N
MW631.07 g/mol
LogP9.99
Rot. Bonds30

About [4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate

[4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate (PubChem CID 175414773) has the molecular formula C34H62O4S3 and a molecular weight of 631.07 g/mol. Its IUPAC name is [4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate.

Molecular Properties

Compound Name[4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate
PubChem CID175414773
Molecular FormulaC34H62O4S3
Molecular Weight631.07 g/mol
Exact Mass630.38
IUPAC Name[4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate
SMILESC=CC(=O)OCCC(=O)C(C)C(=O)CCC(S)C(S)C(S)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H62O4S3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(39)34(41)32(40)25-24-29(35)28(3)30(36)26-27-38-33(37)5-2/h5,28,31-32,34,39-41H,2,4,6-27H2,1,3H3
InChIKeyHNXDBCKGFRRVKJ-UHFFFAOYSA-N
XLogP9.99
TPSA60.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.07
LogP ≤ 59.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate with MolForge

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Related Compounds

6-methyltetradecyl prop-2-enoate
CID 87169125
7-methyltridecyl prop-2-enoate
CID 139834261
2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid
CID 141428250
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
3-hydroxyheptadecyl prop-2-enoate
CID 89438234

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate?
The IUPAC name of [4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate (CID 175414773) is [4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate.
What is the SMILES notation for [4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate?
The canonical SMILES for [4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate is C=CC(=O)OCCC(=O)C(C)C(=O)CCC(S)C(S)C(S)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate?
The InChIKey is HNXDBCKGFRRVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O4S3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(39)34(41)32(40)25-24-29(35)28(3)30(36)26-27-38-33(37)5-2/h5,28,31-32,34,39-41H,2,4,6-27H2,1,3H3.
What are the key properties of [4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate?
[4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate has a molecular weight of 631.07 g/mol, XLogP of 9.99, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate is sourced from PubChem (CID 175414773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).