butyl 7-hydroxyheptanoate

C11H22O3 — CID 54028620

IUPACbutyl 7-hydroxyheptanoate
SMILESCCCCOC(=O)CCCCCCO
InChIInChI=1S/C11H22O3/c1-2-3-10-14-11(13)8-6-4-5-7-9-12/h12H,2-10H2,1H3
InChIKeyPNVJLZKYESMQPT-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.27
Rot. Bonds9

About butyl 7-hydroxyheptanoate

butyl 7-hydroxyheptanoate (PubChem CID 54028620) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is butyl 7-hydroxyheptanoate.

Molecular Properties

Compound Namebutyl 7-hydroxyheptanoate
PubChem CID54028620
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Namebutyl 7-hydroxyheptanoate
SMILESCCCCOC(=O)CCCCCCO
InChIInChI=1S/C11H22O3/c1-2-3-10-14-11(13)8-6-4-5-7-9-12/h12H,2-10H2,1H3
InChIKeyPNVJLZKYESMQPT-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 12-hydroxydodecanoate
CID 18364328
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
16-hydroxyhexadecyl dodecanoate
CID 166098146
12-hydroxydodecyl icosanoate
CID 170849788
dibutyl heptadecanedioate
CID 87117348
1-O-decyl 5-O-(4-hydroxybutyl) pentanedioate
CID 71420059
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047
butyl dodecanoate;stannane
CID 173127459

Frequently Asked Questions

What is the IUPAC name of butyl 7-hydroxyheptanoate?
The IUPAC name of butyl 7-hydroxyheptanoate (CID 54028620) is butyl 7-hydroxyheptanoate.
What is the SMILES notation for butyl 7-hydroxyheptanoate?
The canonical SMILES for butyl 7-hydroxyheptanoate is CCCCOC(=O)CCCCCCO.
What is the InChIKey of butyl 7-hydroxyheptanoate?
The InChIKey is PNVJLZKYESMQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-2-3-10-14-11(13)8-6-4-5-7-9-12/h12H,2-10H2,1H3.
What are the key properties of butyl 7-hydroxyheptanoate?
butyl 7-hydroxyheptanoate has a molecular weight of 202.29 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-hydroxyheptanoate is sourced from PubChem (CID 54028620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).