1-hydroxy-2-pentoxyhex-5-en-3-one

C11H20O3 — CID 88840071

IUPAC1-hydroxy-2-pentoxyhex-5-en-3-one
SMILESC=CCC(=O)C(CO)OCCCCC
InChIInChI=1S/C11H20O3/c1-3-5-6-8-14-11(9-12)10(13)7-4-2/h4,11-12H,2-3,5-9H2,1H3
InChIKeyPJRFMQIPIAACGP-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.70
Rot. Bonds9

About 1-hydroxy-2-pentoxyhex-5-en-3-one

1-hydroxy-2-pentoxyhex-5-en-3-one (PubChem CID 88840071) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-hydroxy-2-pentoxyhex-5-en-3-one.

Molecular Properties

Compound Name1-hydroxy-2-pentoxyhex-5-en-3-one
PubChem CID88840071
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-hydroxy-2-pentoxyhex-5-en-3-one
SMILESC=CCC(=O)C(CO)OCCCCC
InChIInChI=1S/C11H20O3/c1-3-5-6-8-14-11(9-12)10(13)7-4-2/h4,11-12H,2-3,5-9H2,1H3
InChIKeyPJRFMQIPIAACGP-UHFFFAOYSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.70
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'}

Analyze 1-hydroxy-2-pentoxyhex-5-en-3-one 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

4-oxodec-1-en-5-yl acetate
CID 11138418
(2-heptoxy-3-hydroxypropanoyl) 2,3-dihydroxypropanoate
CID 141128540
(2S)-2-hex-5-enoxypentadecane-1,3-diol
CID 87317307
1-bromo-2-pentoxyhexan-3-one
CID 174675174
2-but-3-enoylhexadecanoic acid
CID 175195311
2-decoxydecanoic acid
CID 152638766
2-(pentoxymethylidene)pent-4-enoic acid
CID 87688784
3-hexoxy-4,5-dihydroxypentan-2-one
CID 175582035
2-hexadecoxypropane-1,3-diol
CID 12924931
(3-dodecoxy-3-hydroxypropyl) prop-2-enoate
CID 87625374
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
2-nonadecoxybutanedioic acid
CID 122611322

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-pentoxyhex-5-en-3-one?
The IUPAC name of 1-hydroxy-2-pentoxyhex-5-en-3-one (CID 88840071) is 1-hydroxy-2-pentoxyhex-5-en-3-one.
What is the SMILES notation for 1-hydroxy-2-pentoxyhex-5-en-3-one?
The canonical SMILES for 1-hydroxy-2-pentoxyhex-5-en-3-one is C=CCC(=O)C(CO)OCCCCC.
What is the InChIKey of 1-hydroxy-2-pentoxyhex-5-en-3-one?
The InChIKey is PJRFMQIPIAACGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-5-6-8-14-11(9-12)10(13)7-4-2/h4,11-12H,2-3,5-9H2,1H3.
What are the key properties of 1-hydroxy-2-pentoxyhex-5-en-3-one?
1-hydroxy-2-pentoxyhex-5-en-3-one has a molecular weight of 200.28 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-pentoxyhex-5-en-3-one is sourced from PubChem (CID 88840071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).