3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid

C11H18O5 — CID 73471180

IUPAC3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid
SMILESCCCCC(=CC(=O)O)C(=O)OC(O)CC
InChIInChI=1S/C11H18O5/c1-3-5-6-8(7-9(12)13)11(15)16-10(14)4-2/h7,10,14H,3-6H2,1-2H3,(H,12,13)
InChIKeyBSVASRQKBLKARU-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.46
Rot. Bonds7

About 3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid

3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid (PubChem CID 73471180) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid.

Molecular Properties

Compound Name3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid
PubChem CID73471180
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid
SMILESCCCCC(=CC(=O)O)C(=O)OC(O)CC
InChIInChI=1S/C11H18O5/c1-3-5-6-8(7-9(12)13)11(15)16-10(14)4-2/h7,10,14H,3-6H2,1-2H3,(H,12,13)
InChIKeyBSVASRQKBLKARU-UHFFFAOYSA-N
XLogP1.46
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxypropyl pentanoate
CID 141059599
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
3-(1-sulfobutoxycarbonyl)pentadec-2-enoic acid
CID 173462007
1-hydroxypropyl hexadecanoate
CID 20514368
1-hydroxypropyl tetradecanoate
CID 20514336
1-hydroxypropyl icosanoate
CID 155673375
(Z)-2-decylbut-2-enedioic acid
CID 18386424
3-trioctylsilyloxycarbonylhexadec-2-enoic acid
CID 54492547
(Z)-3-(3-oxo-3-tributylsilyloxypropoxy)carbonylhept-2-enoic acid
CID 141075861
(E)-3-acetyltridec-2-enoic acid
CID 87707693
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid?
The IUPAC name of 3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid (CID 73471180) is 3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid.
What is the SMILES notation for 3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid?
The canonical SMILES for 3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid is CCCCC(=CC(=O)O)C(=O)OC(O)CC.
What is the InChIKey of 3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid?
The InChIKey is BSVASRQKBLKARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-5-6-8(7-9(12)13)11(15)16-10(14)4-2/h7,10,14H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid?
3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxypropoxycarbonyl)hept-2-enoic acid is sourced from PubChem (CID 73471180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).