methyl (E)-7-hydroxyoct-2-enoate

C9H16O3 — CID 11062875

IUPACmethyl (E)-7-hydroxyoct-2-enoate
SMILESCOC(=O)/C=C/CCCC(C)O
InChIInChI=1S/C9H16O3/c1-8(10)6-4-3-5-7-9(11)12-2/h5,7-8,10H,3-4,6H2,1-2H3/b7-5+
InChIKeyMQPKDULUFNUYLN-FNORWQNLSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds5

About methyl (E)-7-hydroxyoct-2-enoate

methyl (E)-7-hydroxyoct-2-enoate (PubChem CID 11062875) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (E)-7-hydroxyoct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-hydroxyoct-2-enoate
PubChem CID11062875
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (E)-7-hydroxyoct-2-enoate
SMILESCOC(=O)/C=C/CCCC(C)O
InChIInChI=1S/C9H16O3/c1-8(10)6-4-3-5-7-9(11)12-2/h5,7-8,10H,3-4,6H2,1-2H3/b7-5+
InChIKeyMQPKDULUFNUYLN-FNORWQNLSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E,5E)-10-hydroxyundeca-2,5-dienoate
CID 23272486
methyl (2E,4E,9R)-9-hydroxydeca-2,4-dienoate
CID 10893104
methyl (E)-7,8-dihydroxyoct-2-enoate
CID 15347118
ethyl (E)-7-hydroxyoct-2-enoate
CID 5368922
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
CID 15695640
methyl (E)-7-hydroxynon-2-en-8-ynoate
CID 102270556
methyl (E)-hept-2-enoate
CID 5368087
methyl (E)-9,10-dihydroxydec-2-enoate
CID 59411834
ethyl (E)-10-hydroxyundec-2-enoate
CID 11572146
methyl (Z)-6-chlorohex-2-enoate
CID 12741273
methyl (E)-7,7-bis(tributylstannyl)hept-2-enoate
CID 10747444
methyl (2E)-octadeca-2,17-dienoate
CID 11781391

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-hydroxyoct-2-enoate?
The IUPAC name of methyl (E)-7-hydroxyoct-2-enoate (CID 11062875) is methyl (E)-7-hydroxyoct-2-enoate.
What is the SMILES notation for methyl (E)-7-hydroxyoct-2-enoate?
The canonical SMILES for methyl (E)-7-hydroxyoct-2-enoate is COC(=O)/C=C/CCCC(C)O.
What is the InChIKey of methyl (E)-7-hydroxyoct-2-enoate?
The InChIKey is MQPKDULUFNUYLN-FNORWQNLSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(10)6-4-3-5-7-9(11)12-2/h5,7-8,10H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of methyl (E)-7-hydroxyoct-2-enoate?
methyl (E)-7-hydroxyoct-2-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-hydroxyoct-2-enoate is sourced from PubChem (CID 11062875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).