3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate

C21H32O3 — CID 142486298

IUPAC3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate
SMILESCC(C)=CCCC(C)CCOC(=O)CCC(C)c1ccccc1O
InChIInChI=1S/C21H32O3/c1-16(2)8-7-9-17(3)14-15-24-21(23)13-12-18(4)19-10-5-6-11-20(19)22/h5-6,8,10-11,17-18,22H,7,9,12-15H2,1-4H3
InChIKeyOLQHFWVWBRBWFK-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.59
Rot. Bonds10

About 3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate

3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate (PubChem CID 142486298) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate
PubChem CID142486298
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate
SMILESCC(C)=CCCC(C)CCOC(=O)CCC(C)c1ccccc1O
InChIInChI=1S/C21H32O3/c1-16(2)8-7-9-17(3)14-15-24-21(23)13-12-18(4)19-10-5-6-11-20(19)22/h5-6,8,10-11,17-18,22H,7,9,12-15H2,1-4H3
InChIKeyOLQHFWVWBRBWFK-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-(3,7-dimethyloct-6-enyl) 4-O-[3-(2-propan-2-ylphenyl)but-1-enyl] butanedioate
CID 70223374
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
[(3S)-3,7-dimethyloct-6-enyl] 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 134231777
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate (CID 142486298) is 3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate is CC(C)=CCCC(C)CCOC(=O)CCC(C)c1ccccc1O.
What is the InChIKey of 3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate?
The InChIKey is OLQHFWVWBRBWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-16(2)8-7-9-17(3)14-15-24-21(23)13-12-18(4)19-10-5-6-11-20(19)22/h5-6,8,10-11,17-18,22H,7,9,12-15H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate?
3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate has a molecular weight of 332.48 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate is sourced from PubChem (CID 142486298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).