5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane

C29H50O9S4 — CID 159335021

IUPAC5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane
SMILESC.C=C(CO)C(=O)OCC.C=C(COC(=O)CCCCC1CCSS1)C(=O)OCC.O=C(O)CCCCC1CCSS1
InChIInChI=1S/C14H22O4S2.C8H14O2S2.C6H10O3.CH4/c1-3-17-14(16)11(2)10-18-13(15)7-5-4-6-12-8-9-19-20-12;9-8(10)4-2-1-3-7-5-6-11-12-7;1-3-9-6(8)5(2)4-7;/h12H,2-10H2,1H3;7H,1-6H2,(H,9,10);7H,2-4H2,1H3;1H4
InChIKeyLFKPICWBPIVUOS-UHFFFAOYSA-N
MW670.98 g/mol
LogP6.88
Rot. Bonds17

About 5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane

5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane (PubChem CID 159335021) has the molecular formula C29H50O9S4 and a molecular weight of 670.98 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane.

Molecular Properties

Compound Name5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane
PubChem CID159335021
Molecular FormulaC29H50O9S4
Molecular Weight670.98 g/mol
Exact Mass670.23
IUPAC Name5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane
SMILESC.C=C(CO)C(=O)OCC.C=C(COC(=O)CCCCC1CCSS1)C(=O)OCC.O=C(O)CCCCC1CCSS1
InChIInChI=1S/C14H22O4S2.C8H14O2S2.C6H10O3.CH4/c1-3-17-14(16)11(2)10-18-13(15)7-5-4-6-12-8-9-19-20-12;9-8(10)4-2-1-3-7-5-6-11-12-7;1-3-9-6(8)5(2)4-7;/h12H,2-10H2,1H3;7H,1-6H2,(H,9,10);7H,2-4H2,1H3;1H4
InChIKeyLFKPICWBPIVUOS-UHFFFAOYSA-N
XLogP6.88
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.98
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
CID 10119482
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
4-(dithiolan-3-yl)butanoic acid
CID 20608098
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
CID 166056741
3-nonyldithiolane;propyl hexanoate
CID 174853685
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane?
The IUPAC name of 5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane (CID 159335021) is 5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane.
What is the SMILES notation for 5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane?
The canonical SMILES for 5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane is C.C=C(CO)C(=O)OCC.C=C(COC(=O)CCCCC1CCSS1)C(=O)OCC.O=C(O)CCCCC1CCSS1.
What is the InChIKey of 5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane?
The InChIKey is LFKPICWBPIVUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4S2.C8H14O2S2.C6H10O3.CH4/c1-3-17-14(16)11(2)10-18-13(15)7-5-4-6-12-8-9-19-20-12;9-8(10)4-2-1-3-7-5-6-11-12-7;1-3-9-6(8)5(2)4-7;/h12H,2-10H2,1H3;7H,1-6H2,(H,9,10);7H,2-4H2,1H3;1H4.
What are the key properties of 5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane?
5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane has a molecular weight of 670.98 g/mol, XLogP of 6.88, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)pentanoic acid;2-ethoxycarbonylprop-2-enyl 5-(dithiolan-3-yl)pentanoate;ethyl 2-(hydroxymethyl)prop-2-enoate;methane is sourced from PubChem (CID 159335021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).