3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide

C12H23NO4S — CID 87844216

IUPAC3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide
SMILESC=CCCC(O)C(C)C(=O)O.CC(=O)NCCS
InChIInChI=1S/C8H14O3.C4H9NOS/c1-3-4-5-7(9)6(2)8(10)11;1-4(6)5-2-3-7/h3,6-7,9H,1,4-5H2,2H3,(H,10,11);7H,2-3H2,1H3,(H,5,6)
InChIKeyLKDRTUPJOHLYSA-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.09
Rot. Bonds7

About 3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide

3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide (PubChem CID 87844216) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide.

Molecular Properties

Compound Name3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide
PubChem CID87844216
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide
SMILESC=CCCC(O)C(C)C(=O)O.CC(=O)NCCS
InChIInChI=1S/C8H14O3.C4H9NOS/c1-3-4-5-7(9)6(2)8(10)11;1-4(6)5-2-3-7/h3,6-7,9H,1,4-5H2,2H3,(H,10,11);7H,2-3H2,1H3,(H,5,6)
InChIKeyLKDRTUPJOHLYSA-UHFFFAOYSA-N
XLogP1.09
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 155068879
CID 155068879
(E,4S,5R)-5-hydroxy-4-methylhept-2-enoic acid;N-(2-sulfanylethyl)acetamide
CID 87845920
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452
(2S,3R)-4-chloro-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide
CID 87985582
4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496269
(3S)-5-acetamido-3-amino-2-methylpentanoic acid
CID 174276876
(2R,3S)-hept-6-ene-2,3-diol
CID 102384670
2-[(2S)-hex-5-en-2-yl]propanedioic acid
CID 172869361
3-hydroxy-2-methylhept-6-enal
CID 15601022
4-azido-3-hydroxy-2-methylbutanoic acid;N-(2-sulfanylethyl)propanamide
CID 160708013
(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid
CID 87872460
2-methyloct-7-ene-3,4-diol
CID 103456684

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide?
The IUPAC name of 3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide (CID 87844216) is 3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide.
What is the SMILES notation for 3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide?
The canonical SMILES for 3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide is C=CCCC(O)C(C)C(=O)O.CC(=O)NCCS.
What is the InChIKey of 3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide?
The InChIKey is LKDRTUPJOHLYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C4H9NOS/c1-3-4-5-7(9)6(2)8(10)11;1-4(6)5-2-3-7/h3,6-7,9H,1,4-5H2,2H3,(H,10,11);7H,2-3H2,1H3,(H,5,6).
What are the key properties of 3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide?
3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide has a molecular weight of 277.39 g/mol, XLogP of 1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylhept-6-enoic acid;N-(2-sulfanylethyl)acetamide is sourced from PubChem (CID 87844216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).