propyl 2-hydroxyhept-2-enoate

C10H18O3 — CID 87467247

IUPACpropyl 2-hydroxyhept-2-enoate
SMILESCCCCC=C(O)C(=O)OCCC
InChIInChI=1S/C10H18O3/c1-3-5-6-7-9(11)10(12)13-8-4-2/h7,11H,3-6,8H2,1-2H3
InChIKeyAXCOCKJESTYCMF-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.57
Rot. Bonds6

About propyl 2-hydroxyhept-2-enoate

propyl 2-hydroxyhept-2-enoate (PubChem CID 87467247) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is propyl 2-hydroxyhept-2-enoate.

Molecular Properties

Compound Namepropyl 2-hydroxyhept-2-enoate
PubChem CID87467247
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namepropyl 2-hydroxyhept-2-enoate
SMILESCCCCC=C(O)C(=O)OCCC
InChIInChI=1S/C10H18O3/c1-3-5-6-7-9(11)10(12)13-8-4-2/h7,11H,3-6,8H2,1-2H3
InChIKeyAXCOCKJESTYCMF-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl 2-(dimethylamino)hept-2-enoate
CID 174698388
propyl (E)-2-methylhept-2-enoate
CID 13122849
propyl 2-methyltridec-2-enoate
CID 174821186
propyl 2-ethyldodec-2-enoate
CID 175495341
3-butoxycarbonyloct-3-enoic acid
CID 54112020
octadecyl 2-hydroxybut-2-enoate
CID 141498457
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate
CID 175495340
dodecyl 2-pentylidenedecanoate
CID 173439479
(Z)-2-hydroxyoct-2-enoic acid
CID 87585119
(Z)-2-hydroxyoctadec-2-enamide
CID 166667258
hept-2-ene;propyl hydrogen carbonate
CID 158833730

Frequently Asked Questions

What is the IUPAC name of propyl 2-hydroxyhept-2-enoate?
The IUPAC name of propyl 2-hydroxyhept-2-enoate (CID 87467247) is propyl 2-hydroxyhept-2-enoate.
What is the SMILES notation for propyl 2-hydroxyhept-2-enoate?
The canonical SMILES for propyl 2-hydroxyhept-2-enoate is CCCCC=C(O)C(=O)OCCC.
What is the InChIKey of propyl 2-hydroxyhept-2-enoate?
The InChIKey is AXCOCKJESTYCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-5-6-7-9(11)10(12)13-8-4-2/h7,11H,3-6,8H2,1-2H3.
What are the key properties of propyl 2-hydroxyhept-2-enoate?
propyl 2-hydroxyhept-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-hydroxyhept-2-enoate is sourced from PubChem (CID 87467247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).