3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate

C14H22O4 — CID 564469

IUPAC3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CC(=O)OC
InChIInChI=1S/C14H22O4/c1-6-14(4,9-7-8-11(2)3)18-13(16)10-12(15)17-5/h6,8H,1,7,9-10H2,2-5H3
InChIKeyDWUIQFMLYQZDNT-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.78
Rot. Bonds7

About 3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate

3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate (PubChem CID 564469) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
PubChem CID564469
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)CC(=O)OC
InChIInChI=1S/C14H22O4/c1-6-14(4,9-7-8-11(2)3)18-13(16)10-12(15)17-5/h6,8H,1,7,9-10H2,2-5H3
InChIKeyDWUIQFMLYQZDNT-UHFFFAOYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethylocta-1,6-dien-3-yl 3,4,4-trichlorobut-3-enoate
CID 71378030
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 4,8-dioxodecanoate
CID 87885017
[(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
3,7-dimethylocta-1,6-dien-3-yl 4-fluorobenzoate
CID 110178384
[(3S)-3,7-dimethylocta-1,6-dien-3-yl] (Z)-3-phenylprop-2-enoate
CID 25021844
3,7-dimethylocta-1,6-dien-3-yl 4-hydroxy-3-methoxybenzoate
CID 175228743
(4-tert-butylcyclohexyl) acetate;3,7-dimethylocta-1,6-dien-3-yl acetate
CID 69389198
3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate;3-ethenyl-3,7-dimethyl-2-phenyloct-6-enoic acid
CID 175834333
[4-[[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamoyloxymethyl]cyclohexyl]methyl N-[4-[[4-(3,7-dimethylocta-1,6-dien-3-yloxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 118122001
3,7-dimethyloct-6-en-3-yl 3-oxobutanoate
CID 174834791

Frequently Asked Questions

What is the IUPAC name of 3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate?
The IUPAC name of 3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate (CID 564469) is 3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate?
The canonical SMILES for 3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate is C=CC(C)(CCC=C(C)C)OC(=O)CC(=O)OC.
What is the InChIKey of 3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate?
The InChIKey is DWUIQFMLYQZDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-6-14(4,9-7-8-11(2)3)18-13(16)10-12(15)17-5/h6,8H,1,7,9-10H2,2-5H3.
What are the key properties of 3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate?
3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3,7-dimethylocta-1,6-dien-3-yl) 1-O-methyl propanedioate is sourced from PubChem (CID 564469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).