1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate

C14H24O4S — CID 88760304

IUPAC1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate
SMILESCC(C)CCCCCOC(=O)/C=C\C(=O)OCCS
InChIInChI=1S/C14H24O4S/c1-12(2)6-4-3-5-9-17-13(15)7-8-14(16)18-10-11-19/h7-8,12,19H,3-6,9-11H2,1-2H3/b8-7-
InChIKeyJBYVIVBXPOTDNY-FPLPWBNLSA-N
MW288.41 g/mol
LogP2.78
Rot. Bonds10

About 1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate

1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate (PubChem CID 88760304) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate
PubChem CID88760304
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Name1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate
SMILESCC(C)CCCCCOC(=O)/C=C\C(=O)OCCS
InChIInChI=1S/C14H24O4S/c1-12(2)6-4-3-5-9-17-13(15)7-8-14(16)18-10-11-19/h7-8,12,19H,3-6,9-11H2,1-2H3/b8-7-
InChIKeyJBYVIVBXPOTDNY-FPLPWBNLSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
1-O-(8-chlorooctyl) 4-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698433
(Z)-but-2-enedioic acid;6-methylheptyl prop-2-enoate
CID 174829872
4-O-heptan-2-yl 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91701238
CID 170854428
CID 170854428
1-O-dodecyl 4-O-heptan-2-yl (E)-but-2-enedioate
CID 91693018
bis(14-methylpentadecyl) oxalate
CID 88541014
bis(8-methylnonyl) carbonate
CID 23302119
CID 173452293
CID 173452293
6-methylheptyl 2-sulfanylacetate;neodymium
CID 174534335

Frequently Asked Questions

What is the IUPAC name of 1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate (CID 88760304) is 1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate is CC(C)CCCCCOC(=O)/C=C\C(=O)OCCS.
What is the InChIKey of 1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate?
The InChIKey is JBYVIVBXPOTDNY-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H24O4S/c1-12(2)6-4-3-5-9-17-13(15)7-8-14(16)18-10-11-19/h7-8,12,19H,3-6,9-11H2,1-2H3/b8-7-.
What are the key properties of 1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate?
1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate has a molecular weight of 288.41 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(6-methylheptyl) 4-O-(2-sulfanylethyl) (Z)-but-2-enedioate is sourced from PubChem (CID 88760304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).