6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate

C19H30O5 — CID 126732916

IUPAC6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCCCCCCO)cc1OC
InChIInChI=1S/C19H30O5/c1-3-4-8-13-23-17-11-10-16(15-18(17)22-2)19(21)24-14-9-6-5-7-12-20/h10-11,15,20H,3-9,12-14H2,1-2H3
InChIKeyNRNOKOJKDROPJB-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.97
Rot. Bonds13

About 6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate

6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate (PubChem CID 126732916) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate.

Molecular Properties

Compound Name6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
PubChem CID126732916
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)OCCCCCCO)cc1OC
InChIInChI=1S/C19H30O5/c1-3-4-8-13-23-17-11-10-16(15-18(17)22-2)19(21)24-14-9-6-5-7-12-20/h10-11,15,20H,3-9,12-14H2,1-2H3
InChIKeyNRNOKOJKDROPJB-UHFFFAOYSA-N
XLogP3.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
hexyl 3-amino-4-methoxybenzoate
CID 61310261
propan-2-yl 4-decoxy-3-methoxybenzoate
CID 170945925
propan-2-yl 3-methoxy-4-octadecoxybenzoate
CID 170945921
octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate
CID 151076028
octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
CID 141363618
octyl 3,4,5-trimethoxybenzoate
CID 54343365

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate?
The IUPAC name of 6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate (CID 126732916) is 6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate.
What is the SMILES notation for 6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate?
The canonical SMILES for 6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate is CCCCCOc1ccc(C(=O)OCCCCCCO)cc1OC.
What is the InChIKey of 6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate?
The InChIKey is NRNOKOJKDROPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-3-4-8-13-23-17-11-10-16(15-18(17)22-2)19(21)24-14-9-6-5-7-12-20/h10-11,15,20H,3-9,12-14H2,1-2H3.
What are the key properties of 6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate?
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate has a molecular weight of 338.44 g/mol, XLogP of 3.97, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate is sourced from PubChem (CID 126732916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).