4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde

C28H42O5 — CID 59121378

IUPAC4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCOc1cc2c(O)cc(=O)oc2cc1C=O
InChIInChI=1S/C28H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26-20-24-25(30)21-28(31)33-27(24)19-23(26)22-29/h19-22,30H,2-18H2,1H3
InChIKeyLLVJWRHHJCNKIC-UHFFFAOYSA-N
MW458.64 g/mol
LogP7.95
Rot. Bonds19

About 4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde

4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde (PubChem CID 59121378) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is 4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde
PubChem CID59121378
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCOc1cc2c(O)cc(=O)oc2cc1C=O
InChIInChI=1S/C28H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26-20-24-25(30)21-28(31)33-27(24)19-23(26)22-29/h19-22,30H,2-18H2,1H3
InChIKeyLLVJWRHHJCNKIC-UHFFFAOYSA-N
XLogP7.95
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
7-butoxy-2-oxochromene-6-carbaldehyde
CID 88582324
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
4-methyl-6-nitro-7-pentoxychromen-2-one
CID 19194754
6-decoxy-4-methylchromen-2-one
CID 3818631
4-methyl-6,7-dipropoxychromen-2-one
CID 4914961
4,5-di(tridecoxy)furan-2-carbaldehyde
CID 177254430
4-ethynyl-2,5-dioctoxybenzaldehyde
CID 71440726
3-hydroxy-4-octoxybenzaldehyde
CID 59691799
4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
5-methoxy-2-undecoxybenzaldehyde
CID 15617492

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde?
The IUPAC name of 4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde (CID 59121378) is 4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde.
What is the SMILES notation for 4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde?
The canonical SMILES for 4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde is CCCCCCCCCCCCCCCCCCOc1cc2c(O)cc(=O)oc2cc1C=O.
What is the InChIKey of 4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde?
The InChIKey is LLVJWRHHJCNKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-32-26-20-24-25(30)21-28(31)33-27(24)19-23(26)22-29/h19-22,30H,2-18H2,1H3.
What are the key properties of 4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde?
4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde has a molecular weight of 458.64 g/mol, XLogP of 7.95, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-octadecoxy-2-oxochromene-7-carbaldehyde is sourced from PubChem (CID 59121378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).