5-hydroxy-6-methylhept-6-enoate

C8H13O3- — CID 22417307

IUPAC5-hydroxy-6-methylhept-6-enoate
SMILESC=C(C)C(O)CCCC(=O)[O-]
InChIInChI=1S/C8H14O3/c1-6(2)7(9)4-3-5-8(10)11/h7,9H,1,3-5H2,2H3,(H,10,11)/p-1
InChIKeyYTFMCCRABVSQLT-UHFFFAOYSA-M
MW157.19 g/mol
LogP-0.16
Rot. Bonds5

About 5-hydroxy-6-methylhept-6-enoate

5-hydroxy-6-methylhept-6-enoate (PubChem CID 22417307) has the molecular formula C8H13O3- and a molecular weight of 157.19 g/mol. Its IUPAC name is 5-hydroxy-6-methylhept-6-enoate.

Molecular Properties

Compound Name5-hydroxy-6-methylhept-6-enoate
PubChem CID22417307
Molecular FormulaC8H13O3-
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name5-hydroxy-6-methylhept-6-enoate
SMILESC=C(C)C(O)CCCC(=O)[O-]
InChIInChI=1S/C8H14O3/c1-6(2)7(9)4-3-5-8(10)11/h7,9H,1,3-5H2,2H3,(H,10,11)/p-1
InChIKeyYTFMCCRABVSQLT-UHFFFAOYSA-M
XLogP-0.16
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-6-methylhept-6-enoic acid
CID 22417308
14-hydroxy-15-methylhexadec-15-enoic acid
CID 551190
(5R)-5-hydroxyhexanoate
CID 7131042
sodium 5-methylhexanoate
CID 58914873
potassium 5-hydroxyheptanoate
CID 23698795
5-hydroxyoctadecanoate
CID 126456525
dipotassium;2-methylhexanedioate
CID 88781923
6-methoxy-2-methylhex-1-en-3-ol
CID 105110564
7-hydroxyoctanoate
CID 20848985
2-methylnon-1-ene-3,7-diol
CID 140997811
potassium 5-hydroxyhexadecanoate
CID 171774657
magnesium bis(5-propyloctanoate)
CID 88756232

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-methylhept-6-enoate?
The IUPAC name of 5-hydroxy-6-methylhept-6-enoate (CID 22417307) is 5-hydroxy-6-methylhept-6-enoate.
What is the SMILES notation for 5-hydroxy-6-methylhept-6-enoate?
The canonical SMILES for 5-hydroxy-6-methylhept-6-enoate is C=C(C)C(O)CCCC(=O)[O-].
What is the InChIKey of 5-hydroxy-6-methylhept-6-enoate?
The InChIKey is YTFMCCRABVSQLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O3/c1-6(2)7(9)4-3-5-8(10)11/h7,9H,1,3-5H2,2H3,(H,10,11)/p-1.
What are the key properties of 5-hydroxy-6-methylhept-6-enoate?
5-hydroxy-6-methylhept-6-enoate has a molecular weight of 157.19 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-methylhept-6-enoate is sourced from PubChem (CID 22417307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).