1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate

C30H58O2S2 — CID 20511489

IUPAC1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CSC(C)(C)CCCCCCCCC)CSC(C)(C)CCCCCCCCC
InChIInChI=1S/C30H58O2S2/c1-8-11-13-15-17-19-21-23-29(4,5)33-25-27(32-28(31)10-3)26-34-30(6,7)24-22-20-18-16-14-12-9-2/h10,27H,3,8-9,11-26H2,1-2,4-7H3
InChIKeyOHWYWCODJHVTCS-UHFFFAOYSA-N
MW514.93 g/mol
LogP10.39
Rot. Bonds24

About 1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate

1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate (PubChem CID 20511489) has the molecular formula C30H58O2S2 and a molecular weight of 514.93 g/mol. Its IUPAC name is 1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate
PubChem CID20511489
Molecular FormulaC30H58O2S2
Molecular Weight514.93 g/mol
Exact Mass514.39
IUPAC Name1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CSC(C)(C)CCCCCCCCC)CSC(C)(C)CCCCCCCCC
InChIInChI=1S/C30H58O2S2/c1-8-11-13-15-17-19-21-23-29(4,5)33-25-27(32-28(31)10-3)26-34-30(6,7)24-22-20-18-16-14-12-9-2/h10,27H,3,8-9,11-26H2,1-2,4-7H3
InChIKeyOHWYWCODJHVTCS-UHFFFAOYSA-N
XLogP10.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.93
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
(3-butyl-3-methyldecan-2-yl) prop-2-enoate
CID 138569180
tridecan-5-yl prop-2-enoate
CID 141073146
dodecan-3-yl prop-2-enoate
CID 543279
pentadecan-4-yl prop-2-enoate
CID 543287
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid
CID 174919963
3-prop-2-enoyloxypentadecanoic acid
CID 57233107
6-prop-2-enoyloxydodecyl prop-2-enoate
CID 151920559
5-ethylhexadecan-7-yl prop-2-enoate
CID 150115534

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate?
The IUPAC name of 1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate (CID 20511489) is 1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate.
What is the SMILES notation for 1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate?
The canonical SMILES for 1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate is C=CC(=O)OC(CSC(C)(C)CCCCCCCCC)CSC(C)(C)CCCCCCCCC.
What is the InChIKey of 1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate?
The InChIKey is OHWYWCODJHVTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O2S2/c1-8-11-13-15-17-19-21-23-29(4,5)33-25-27(32-28(31)10-3)26-34-30(6,7)24-22-20-18-16-14-12-9-2/h10,27H,3,8-9,11-26H2,1-2,4-7H3.
What are the key properties of 1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate?
1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate has a molecular weight of 514.93 g/mol, XLogP of 10.39, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylundecan-2-ylsulfanyl)propan-2-yl prop-2-enoate is sourced from PubChem (CID 20511489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).