3-butoxycarbonyl-3-hydroxyhex-5-enoic acid

C11H18O5 — CID 87558977

IUPAC3-butoxycarbonyl-3-hydroxyhex-5-enoic acid
SMILESC=CCC(O)(CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C11H18O5/c1-3-5-7-16-10(14)11(15,6-4-2)8-9(12)13/h4,15H,2-3,5-8H2,1H3,(H,12,13)
InChIKeyBKOQMQMQRUDMMD-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.11
Rot. Bonds8

About 3-butoxycarbonyl-3-hydroxyhex-5-enoic acid

3-butoxycarbonyl-3-hydroxyhex-5-enoic acid (PubChem CID 87558977) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-butoxycarbonyl-3-hydroxyhex-5-enoic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-3-hydroxyhex-5-enoic acid
PubChem CID87558977
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name3-butoxycarbonyl-3-hydroxyhex-5-enoic acid
SMILESC=CCC(O)(CC(=O)O)C(=O)OCCCC
InChIInChI=1S/C11H18O5/c1-3-5-7-16-10(14)11(15,6-4-2)8-9(12)13/h4,15H,2-3,5-8H2,1H3,(H,12,13)
InChIKeyBKOQMQMQRUDMMD-UHFFFAOYSA-N
XLogP1.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-butoxycarbonyl-3-hydroxyhex-5-enoic acid?
The IUPAC name of 3-butoxycarbonyl-3-hydroxyhex-5-enoic acid (CID 87558977) is 3-butoxycarbonyl-3-hydroxyhex-5-enoic acid.
What is the SMILES notation for 3-butoxycarbonyl-3-hydroxyhex-5-enoic acid?
The canonical SMILES for 3-butoxycarbonyl-3-hydroxyhex-5-enoic acid is C=CCC(O)(CC(=O)O)C(=O)OCCCC.
What is the InChIKey of 3-butoxycarbonyl-3-hydroxyhex-5-enoic acid?
The InChIKey is BKOQMQMQRUDMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-5-7-16-10(14)11(15,6-4-2)8-9(12)13/h4,15H,2-3,5-8H2,1H3,(H,12,13).
What are the key properties of 3-butoxycarbonyl-3-hydroxyhex-5-enoic acid?
3-butoxycarbonyl-3-hydroxyhex-5-enoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-3-hydroxyhex-5-enoic acid is sourced from PubChem (CID 87558977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).