methyl 2-(1-hydroxyethyl)hept-6-enoate

C10H18O3 — CID 22245821

IUPACmethyl 2-(1-hydroxyethyl)hept-6-enoate
SMILESC=CCCCC(C(=O)OC)C(C)O
InChIInChI=1S/C10H18O3/c1-4-5-6-7-9(8(2)11)10(12)13-3/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyDXMKGNVBNJZQQH-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.51
Rot. Bonds6

About methyl 2-(1-hydroxyethyl)hept-6-enoate

methyl 2-(1-hydroxyethyl)hept-6-enoate (PubChem CID 22245821) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 2-(1-hydroxyethyl)hept-6-enoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxyethyl)hept-6-enoate
PubChem CID22245821
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl 2-(1-hydroxyethyl)hept-6-enoate
SMILESC=CCCCC(C(=O)OC)C(C)O
InChIInChI=1S/C10H18O3/c1-4-5-6-7-9(8(2)11)10(12)13-3/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyDXMKGNVBNJZQQH-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxyethyl)hept-6-enoate?
The IUPAC name of methyl 2-(1-hydroxyethyl)hept-6-enoate (CID 22245821) is methyl 2-(1-hydroxyethyl)hept-6-enoate.
What is the SMILES notation for methyl 2-(1-hydroxyethyl)hept-6-enoate?
The canonical SMILES for methyl 2-(1-hydroxyethyl)hept-6-enoate is C=CCCCC(C(=O)OC)C(C)O.
What is the InChIKey of methyl 2-(1-hydroxyethyl)hept-6-enoate?
The InChIKey is DXMKGNVBNJZQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-5-6-7-9(8(2)11)10(12)13-3/h4,8-9,11H,1,5-7H2,2-3H3.
What are the key properties of methyl 2-(1-hydroxyethyl)hept-6-enoate?
methyl 2-(1-hydroxyethyl)hept-6-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxyethyl)hept-6-enoate is sourced from PubChem (CID 22245821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).