3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde

C16H23NO4 — CID 162788357

IUPAC3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde
SMILESCCCCCc1cc(O)cc(O)c1C1COCCN1C=O
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-12-8-13(19)9-15(20)16(12)14-10-21-7-6-17(14)11-18/h8-9,11,14,19-20H,2-7,10H2,1H3
InChIKeyPVIDAEQOTPJCKG-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.36
Rot. Bonds6

About 3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde

3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde (PubChem CID 162788357) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde
PubChem CID162788357
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde
SMILESCCCCCc1cc(O)cc(O)c1C1COCCN1C=O
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-12-8-13(19)9-15(20)16(12)14-10-21-7-6-17(14)11-18/h8-9,11,14,19-20H,2-7,10H2,1H3
InChIKeyPVIDAEQOTPJCKG-UHFFFAOYSA-N
XLogP2.36
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-pentyl-4-piperidin-2-ylbenzene-1,3-diol
CID 162788353
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153373534
4-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;prop-1-ene
CID 153373533
5-pentyl-4-thiomorpholin-3-ylbenzene-1,3-diol
CID 162788352
5-heptadecyl-4-methylbenzene-1,3-diol
CID 123730698
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
4,5-didecylbenzene-1,2-diol
CID 15667809
(3R)-3-(6-propoxy-3-pyridinyl)morpholine-4-carbaldehyde
CID 175509162
4-hydroxy-2-pentylbenzoic acid
CID 23618603
4-chloro-3,5-diheptylphenol
CID 67689522

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde?
The IUPAC name of 3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde (CID 162788357) is 3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde.
What is the SMILES notation for 3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde?
The canonical SMILES for 3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde is CCCCCc1cc(O)cc(O)c1C1COCCN1C=O.
What is the InChIKey of 3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde?
The InChIKey is PVIDAEQOTPJCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-4-5-12-8-13(19)9-15(20)16(12)14-10-21-7-6-17(14)11-18/h8-9,11,14,19-20H,2-7,10H2,1H3.
What are the key properties of 3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde?
3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde has a molecular weight of 293.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-6-pentylphenyl)morpholine-4-carbaldehyde is sourced from PubChem (CID 162788357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).