3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate

C20H28O2 — CID 68842163

IUPAC3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate
SMILESCCC(C)=CCCC(C)(CC)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H28O2/c1-5-17(3)11-10-16-20(4,6-2)22-19(21)15-14-18-12-8-7-9-13-18/h7-9,11-15H,5-6,10,16H2,1-4H3
InChIKeyNRKODCIHXFCNBT-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.55
Rot. Bonds8

About 3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate

3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate (PubChem CID 68842163) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate
PubChem CID68842163
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate
SMILESCCC(C)=CCCC(C)(CC)OC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H28O2/c1-5-17(3)11-10-16-20(4,6-2)22-19(21)15-14-18-12-8-7-9-13-18/h7-9,11-15H,5-6,10,16H2,1-4H3
InChIKeyNRKODCIHXFCNBT-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylpentan-2-yl (E)-3-phenylprop-2-enoate
CID 143882607
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
2-[2-(3-phenylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 3-phenylprop-2-enoate
CID 139630857
acetyl 3-phenylprop-2-enoate
CID 57206996
[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
tert-butyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
CID 134982649
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
2-piperidin-4-ylpropan-2-yl (E)-3-phenylprop-2-enoate
CID 155075699
2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid
CID 67083856

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate?
The IUPAC name of 3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate (CID 68842163) is 3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate.
What is the SMILES notation for 3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate?
The canonical SMILES for 3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate is CCC(C)=CCCC(C)(CC)OC(=O)C=Cc1ccccc1.
What is the InChIKey of 3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate?
The InChIKey is NRKODCIHXFCNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-5-17(3)11-10-16-20(4,6-2)22-19(21)15-14-18-12-8-7-9-13-18/h7-9,11-15H,5-6,10,16H2,1-4H3.
What are the key properties of 3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate?
3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate has a molecular weight of 300.44 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylnon-6-en-3-yl 3-phenylprop-2-enoate is sourced from PubChem (CID 68842163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).