6-hexoxyhexan-2-yl 4-hydroxybenzoate

C19H30O4 — CID 160563411

IUPAC6-hexoxyhexan-2-yl 4-hydroxybenzoate
SMILESCCCCCCOCCCCC(C)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C19H30O4/c1-3-4-5-7-14-22-15-8-6-9-16(2)23-19(21)17-10-12-18(20)13-11-17/h10-13,16,20H,3-9,14-15H2,1-2H3
InChIKeyQZPNMGNMSVMMRI-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.70
Rot. Bonds12

About 6-hexoxyhexan-2-yl 4-hydroxybenzoate

6-hexoxyhexan-2-yl 4-hydroxybenzoate (PubChem CID 160563411) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is 6-hexoxyhexan-2-yl 4-hydroxybenzoate.

Molecular Properties

Compound Name6-hexoxyhexan-2-yl 4-hydroxybenzoate
PubChem CID160563411
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name6-hexoxyhexan-2-yl 4-hydroxybenzoate
SMILESCCCCCCOCCCCC(C)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C19H30O4/c1-3-4-5-7-14-22-15-8-6-9-16(2)23-19(21)17-10-12-18(20)13-11-17/h10-13,16,20H,3-9,14-15H2,1-2H3
InChIKeyQZPNMGNMSVMMRI-UHFFFAOYSA-N
XLogP4.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
1-pentoxypropan-2-yl 4-hydroxybenzoate
CID 14512064
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136

Frequently Asked Questions

What is the IUPAC name of 6-hexoxyhexan-2-yl 4-hydroxybenzoate?
The IUPAC name of 6-hexoxyhexan-2-yl 4-hydroxybenzoate (CID 160563411) is 6-hexoxyhexan-2-yl 4-hydroxybenzoate.
What is the SMILES notation for 6-hexoxyhexan-2-yl 4-hydroxybenzoate?
The canonical SMILES for 6-hexoxyhexan-2-yl 4-hydroxybenzoate is CCCCCCOCCCCC(C)OC(=O)c1ccc(O)cc1.
What is the InChIKey of 6-hexoxyhexan-2-yl 4-hydroxybenzoate?
The InChIKey is QZPNMGNMSVMMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-3-4-5-7-14-22-15-8-6-9-16(2)23-19(21)17-10-12-18(20)13-11-17/h10-13,16,20H,3-9,14-15H2,1-2H3.
What are the key properties of 6-hexoxyhexan-2-yl 4-hydroxybenzoate?
6-hexoxyhexan-2-yl 4-hydroxybenzoate has a molecular weight of 322.44 g/mol, XLogP of 4.70, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexoxyhexan-2-yl 4-hydroxybenzoate is sourced from PubChem (CID 160563411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).