3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid

C34H48O4 — CID 175955108

IUPAC3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
SMILESCC(C)=CCCC(C)CCOC(=O)c1ccccc1.CC(C)=CCCC(C)CCc1ccccc1C(=O)O
InChIInChI=1S/2C17H24O2/c1-13(2)7-6-8-14(3)11-12-15-9-4-5-10-16(15)17(18)19;1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-5,7,9-10,14H,6,8,11-12H2,1-3H3,(H,18,19);4-6,8,10-11,15H,7,9,12-13H2,1-3H3
InChIKeyDBFYYDWDDHGSDH-UHFFFAOYSA-N
MW520.75 g/mol
LogP9.32
Rot. Bonds14

About 3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid

3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid (PubChem CID 175955108) has the molecular formula C34H48O4 and a molecular weight of 520.75 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
PubChem CID175955108
Molecular FormulaC34H48O4
Molecular Weight520.75 g/mol
Exact Mass520.36
IUPAC Name3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid
SMILESCC(C)=CCCC(C)CCOC(=O)c1ccccc1.CC(C)=CCCC(C)CCc1ccccc1C(=O)O
InChIInChI=1S/2C17H24O2/c1-13(2)7-6-8-14(3)11-12-15-9-4-5-10-16(15)17(18)19;1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-5,7,9-10,14H,6,8,11-12H2,1-3H3,(H,18,19);4-6,8,10-11,15H,7,9,12-13H2,1-3H3
InChIKeyDBFYYDWDDHGSDH-UHFFFAOYSA-N
XLogP9.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid with MolForge

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Related Compounds

2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate
CID 159566327
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527
butyl benzoate;2-butylbenzoic acid
CID 159034222
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
CID 125495466
3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate
CID 91731951
aniline;3,7-dimethyloct-6-enyl formate
CID 174848880
2-(3,5,5-trimethylhexyl)benzoic acid
CID 22925364
(5,5-difluoro-3-methylpentyl) benzoate
CID 132601505

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid?
The IUPAC name of 3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid (CID 175955108) is 3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid.
What is the SMILES notation for 3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid?
The canonical SMILES for 3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid is CC(C)=CCCC(C)CCOC(=O)c1ccccc1.CC(C)=CCCC(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid?
The InChIKey is DBFYYDWDDHGSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H24O2/c1-13(2)7-6-8-14(3)11-12-15-9-4-5-10-16(15)17(18)19;1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-5,7,9-10,14H,6,8,11-12H2,1-3H3,(H,18,19);4-6,8,10-11,15H,7,9,12-13H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid?
3,7-dimethyloct-6-enyl benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid has a molecular weight of 520.75 g/mol, XLogP of 9.32, 14 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 benzoate;2-(3,7-dimethyloct-6-enyl)benzoic acid is sourced from PubChem (CID 175955108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).