1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one

C27H38O5 — CID 14873626

IUPAC1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1c(OCc2ccccc2)cc(OC)c(OC)c1O
InChIInChI=1S/C27H38O5/c1-4-5-6-7-8-9-10-11-15-18-22(28)25-23(32-20-21-16-13-12-14-17-21)19-24(30-2)27(31-3)26(25)29/h12-14,16-17,19,29H,4-11,15,18,20H2,1-3H3
InChIKeyPCODPNPIHKTWDP-UHFFFAOYSA-N
MW442.60 g/mol
LogP7.09
Rot. Bonds16

About 1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one

1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one (PubChem CID 14873626) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
PubChem CID14873626
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1c(OCc2ccccc2)cc(OC)c(OC)c1O
InChIInChI=1S/C27H38O5/c1-4-5-6-7-8-9-10-11-15-18-22(28)25-23(32-20-21-16-13-12-14-17-21)19-24(30-2)27(31-3)26(25)29/h12-14,16-17,19,29H,4-11,15,18,20H2,1-3H3
InChIKeyPCODPNPIHKTWDP-UHFFFAOYSA-N
XLogP7.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 57.09
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

1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid
CID 141184822
1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
CID 14873632
ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate
CID 141184839
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
CID 141320094
11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one
CID 166545050
1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione
CID 563769
1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione
CID 24750378
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
CID 171120738
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one?
The IUPAC name of 1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one (CID 14873626) is 1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one.
What is the SMILES notation for 1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one?
The canonical SMILES for 1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one is CCCCCCCCCCCC(=O)c1c(OCc2ccccc2)cc(OC)c(OC)c1O.
What is the InChIKey of 1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one?
The InChIKey is PCODPNPIHKTWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5/c1-4-5-6-7-8-9-10-11-15-18-22(28)25-23(32-20-21-16-13-12-14-17-21)19-24(30-2)27(31-3)26(25)29/h12-14,16-17,19,29H,4-11,15,18,20H2,1-3H3.
What are the key properties of 1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one?
1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one has a molecular weight of 442.60 g/mol, XLogP of 7.09, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one is sourced from PubChem (CID 14873626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).