[(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate

C19H26O3 — CID 154628458

IUPAC[(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate
SMILESC=CC(C)(CC/C=C(/C)CC)OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H26O3/c1-6-15(3)9-8-14-19(4,7-2)22-18(20)16-10-12-17(21-5)13-11-16/h7,9-13H,2,6,8,14H2,1,3-5H3/b15-9-
InChIKeyCFHVXVAYVCEPKZ-DHDCSXOGSA-N
MW302.41 g/mol
LogP4.93
Rot. Bonds8

About [(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate

[(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate (PubChem CID 154628458) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is [(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate
PubChem CID154628458
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate
SMILESC=CC(C)(CC/C=C(/C)CC)OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H26O3/c1-6-15(3)9-8-14-19(4,7-2)22-18(20)16-10-12-17(21-5)13-11-16/h7,9-13H,2,6,8,14H2,1,3-5H3/b15-9-
InChIKeyCFHVXVAYVCEPKZ-DHDCSXOGSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate
CID 110178384
3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate
CID 175228743
2,4,4-trimethylpentan-2-yl 4-methoxybenzoate
CID 139665811
ethenyl 4-methoxybenzoate;propan-2-one
CID 70140612
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
3-ethenyl-3-[(4-methoxyphenyl)methyl]hexan-2-one
CID 54439154
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
(2E)-3,7-dimethylocta-2,6-dien-1-ol;4-methoxybenzoic acid
CID 174832774
[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 5363453
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethenyl acetate;4-methoxybenzoic acid
CID 174932514
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327

Frequently Asked Questions

What is the IUPAC name of [(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate?
The IUPAC name of [(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate (CID 154628458) is [(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate?
The canonical SMILES for [(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate is C=CC(C)(CC/C=C(/C)CC)OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate?
The InChIKey is CFHVXVAYVCEPKZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H26O3/c1-6-15(3)9-8-14-19(4,7-2)22-18(20)16-10-12-17(21-5)13-11-16/h7,9-13H,2,6,8,14H2,1,3-5H3/b15-9-.
What are the key properties of [(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate?
[(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate has a molecular weight of 302.41 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z)-3,7-dimethylnona-1,6-dien-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 154628458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).