3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid

C36H48O4 — CID 175834333

IUPAC3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid
SMILESC=CC(C)(CCC=C(C)C)C(C(=O)O)c1ccccc1.C=CC(C)(CCC=C(C)C)OC(=O)Cc1ccccc1
InChIInChI=1S/2C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16;1-5-18(4,13-9-10-14(2)3)16(17(19)20)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13-14H2,2-4H3;5-8,10-12,16H,1,9,13H2,2-4H3,(H,19,20)
InChIKeySNVYAXVCROQGTG-UHFFFAOYSA-N
MW544.78 g/mol
LogP9.26
Rot. Bonds14

About 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid

3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid (PubChem CID 175834333) has the molecular formula C36H48O4 and a molecular weight of 544.78 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid
PubChem CID175834333
Molecular FormulaC36H48O4
Molecular Weight544.78 g/mol
Exact Mass544.36
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid
SMILESC=CC(C)(CCC=C(C)C)C(C(=O)O)c1ccccc1.C=CC(C)(CCC=C(C)C)OC(=O)Cc1ccccc1
InChIInChI=1S/2C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16;1-5-18(4,13-9-10-14(2)3)16(17(19)20)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13-14H2,2-4H3;5-8,10-12,16H,1,9,13H2,2-4H3,(H,19,20)
InChIKeySNVYAXVCROQGTG-UHFFFAOYSA-N
XLogP9.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
(1R,2S)-2-ethenyl-2,6-dimethyl-1-phenylhept-5-en-1-ol
CID 12809100
3,3-bis(3,7-dimethylocta-1,6-dien-3-yloxy)propylbenzene
CID 3020316
3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
CID 564469
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate
CID 71378030
3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate
CID 110178384
[[(2S,3R)-1-(benzylamino)-3-ethenyl-3,7-dimethyl-1-oxooct-6-en-2-yl]amino]-tert-butyl-oxidosulfanium
CID 164673983
[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 25021984
[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 5363453
[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate
CID 11739851
3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid
CID 14910872

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid (CID 175834333) is 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid is C=CC(C)(CCC=C(C)C)C(C(=O)O)c1ccccc1.C=CC(C)(CCC=C(C)C)OC(=O)Cc1ccccc1.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid?
The InChIKey is SNVYAXVCROQGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16;1-5-18(4,13-9-10-14(2)3)16(17(19)20)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13-14H2,2-4H3;5-8,10-12,16H,1,9,13H2,2-4H3,(H,19,20).
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid?
3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid has a molecular weight of 544.78 g/mol, XLogP of 9.26, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid is sourced from PubChem (CID 175834333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).