ethyl 5-hydroxy-6-methylhept-6-enoate

C10H18O3 — CID 54213125

IUPACethyl 5-hydroxy-6-methylhept-6-enoate
SMILESC=C(C)C(O)CCCC(=O)OCC
InChIInChI=1S/C10H18O3/c1-4-13-10(12)7-5-6-9(11)8(2)3/h9,11H,2,4-7H2,1,3H3
InChIKeyPXHYGXCNPUVOGP-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds6

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

ethyl 5-hydroxy-6-methylhept-6-enoate (PubChem CID 54213125) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 5-hydroxy-6-methylhept-6-enoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-6-methylhept-6-enoate
PubChem CID54213125
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 5-hydroxy-6-methylhept-6-enoate
SMILESC=C(C)C(O)CCCC(=O)OCC
InChIInChI=1S/C10H18O3/c1-4-13-10(12)7-5-6-9(11)8(2)3/h9,11H,2,4-7H2,1,3H3
InChIKeyPXHYGXCNPUVOGP-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
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

2-Methylidene-4-(oxolan-2-yl)butanoic acid
CID 21894062
Ethyl 5-hydroxyhept-6-enoate
CID 73317003
Tert-butyl 4,4-difluoro-5-hydroxy-2-methylideneheptanoate
CID 169880669
methyl (5S,6R)-5,6-dihydroxyoct-7-enoate
CID 23730577
methyl (5R)-5-hydroxy-3-methylidenedecanoate
CID 66552452
Methyl (5s)-5-hydroxy-3-methylidenedecanoate
CID 72735314
Methyl (5s)-5-hydroxy-3-methylidenehexanoate
CID 129758708
ethyl (4R,5R)-5-hydroxy-4,6-dimethyl-3-oxohept-6-enoate
CID 134855257
ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate
CID 134972562
Ethyl 5-hydroxy-4-methylidenehexanoate
CID 162403772
14-Hydroxy-15-methylhexadec-15-enoic acid, ethyl ester
CID 551495
Dimethyl 3-hydroxy-2-methylideneheptanedioate
CID 21587490

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-6-methylhept-6-enoate?
The IUPAC name of ethyl 5-hydroxy-6-methylhept-6-enoate (CID 54213125) is ethyl 5-hydroxy-6-methylhept-6-enoate.
What is the SMILES notation for ethyl 5-hydroxy-6-methylhept-6-enoate?
The canonical SMILES for ethyl 5-hydroxy-6-methylhept-6-enoate is C=C(C)C(O)CCCC(=O)OCC.
What is the InChIKey of ethyl 5-hydroxy-6-methylhept-6-enoate?
The InChIKey is PXHYGXCNPUVOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-13-10(12)7-5-6-9(11)8(2)3/h9,11H,2,4-7H2,1,3H3.
What are the key properties of ethyl 5-hydroxy-6-methylhept-6-enoate?
ethyl 5-hydroxy-6-methylhept-6-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-6-methylhept-6-enoate is sourced from PubChem (CID 54213125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).