1-hydroxybutyl 6-hydroxyhexanoate

C10H20O4 — CID 87263583

IUPAC1-hydroxybutyl 6-hydroxyhexanoate
SMILESCCCC(O)OC(=O)CCCCCO
InChIInChI=1S/C10H20O4/c1-2-6-9(12)14-10(13)7-4-3-5-8-11/h9,11-12H,2-8H2,1H3
InChIKeyHKKRLTYNFQKROE-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.20
Rot. Bonds8

About 1-hydroxybutyl 6-hydroxyhexanoate

1-hydroxybutyl 6-hydroxyhexanoate (PubChem CID 87263583) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-hydroxybutyl 6-hydroxyhexanoate.

Molecular Properties

Compound Name1-hydroxybutyl 6-hydroxyhexanoate
PubChem CID87263583
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name1-hydroxybutyl 6-hydroxyhexanoate
SMILESCCCC(O)OC(=O)CCCCCO
InChIInChI=1S/C10H20O4/c1-2-6-9(12)14-10(13)7-4-3-5-8-11/h9,11-12H,2-8H2,1H3
InChIKeyHKKRLTYNFQKROE-UHFFFAOYSA-N
XLogP1.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1-hydroxybutyl) hexanedioate
CID 88811322
1-hydroxybutyl tetradecanoate
CID 141075613
10-(1-hydroxybutoxy)-10-oxodecanoate
CID 18183031
1-hydroxybutyl hexanoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 19805212
1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate
CID 140562104
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
1-hydroxypropyl tetradecanoate
CID 20514336
1-hydroxypropyl hexadecanoate
CID 20514368
1-hydroxypropyl icosanoate
CID 155673375
bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid
CID 175347428
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
bis(6-hydroxyhexan-2-yl) hexanedioate
CID 57127239

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl 6-hydroxyhexanoate?
The IUPAC name of 1-hydroxybutyl 6-hydroxyhexanoate (CID 87263583) is 1-hydroxybutyl 6-hydroxyhexanoate.
What is the SMILES notation for 1-hydroxybutyl 6-hydroxyhexanoate?
The canonical SMILES for 1-hydroxybutyl 6-hydroxyhexanoate is CCCC(O)OC(=O)CCCCCO.
What is the InChIKey of 1-hydroxybutyl 6-hydroxyhexanoate?
The InChIKey is HKKRLTYNFQKROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-2-6-9(12)14-10(13)7-4-3-5-8-11/h9,11-12H,2-8H2,1H3.
What are the key properties of 1-hydroxybutyl 6-hydroxyhexanoate?
1-hydroxybutyl 6-hydroxyhexanoate has a molecular weight of 204.27 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl 6-hydroxyhexanoate is sourced from PubChem (CID 87263583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).