5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate

C22H34O6 — CID 175964709

IUPAC5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate
SMILESCC(C)=CCCC(C)CCCC(=O)O.COc1cc(COC(C)=O)ccc1O
InChIInChI=1S/C12H22O2.C10H12O4/c1-10(2)6-4-7-11(3)8-5-9-12(13)14;1-7(11)14-6-8-3-4-9(12)10(5-8)13-2/h6,11H,4-5,7-9H2,1-3H3,(H,13,14);3-5,12H,6H2,1-2H3
InChIKeyDVHCCOSUMGOUEL-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.09
Rot. Bonds10

About 5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate

5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate (PubChem CID 175964709) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate.

Molecular Properties

Compound Name5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate
PubChem CID175964709
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate
SMILESCC(C)=CCCC(C)CCCC(=O)O.COc1cc(COC(C)=O)ccc1O
InChIInChI=1S/C12H22O2.C10H12O4/c1-10(2)6-4-7-11(3)8-5-9-12(13)14;1-7(11)14-6-8-3-4-9(12)10(5-8)13-2/h6,11H,4-5,7-9H2,1-3H3,(H,13,14);3-5,12H,6H2,1-2H3
InChIKeyDVHCCOSUMGOUEL-UHFFFAOYSA-N
XLogP5.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 134231777
2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5,10-dimethylundec-9-en-3-one
CID 143334764
5,9-dimethyldec-8-enoic acid;3,7-dimethyloct-6-enoic acid
CID 175919951
(4-hydroxy-3-methoxyphenyl)methyl 10-methylundecanoate
CID 68603374
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol;nonanoic acid
CID 155414838
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
(4-hydroxy-3-methoxyphenyl)methyl 2-aminoacetate
CID 175589732
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate?
The IUPAC name of 5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate (CID 175964709) is 5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate.
What is the SMILES notation for 5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate?
The canonical SMILES for 5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate is CC(C)=CCCC(C)CCCC(=O)O.COc1cc(COC(C)=O)ccc1O.
What is the InChIKey of 5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate?
The InChIKey is DVHCCOSUMGOUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C10H12O4/c1-10(2)6-4-7-11(3)8-5-9-12(13)14;1-7(11)14-6-8-3-4-9(12)10(5-8)13-2/h6,11H,4-5,7-9H2,1-3H3,(H,13,14);3-5,12H,6H2,1-2H3.
What are the key properties of 5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate?
5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate has a molecular weight of 394.51 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyldec-8-enoic acid;(4-hydroxy-3-methoxyphenyl)methyl acetate is sourced from PubChem (CID 175964709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).