2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane

C12H18O2 — CID 10845500

IUPAC2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane
SMILESC#CCC/C=C(/C)CCC1OCCO1
InChIInChI=1S/C12H18O2/c1-3-4-5-6-11(2)7-8-12-13-9-10-14-12/h1,6,12H,4-5,7-10H2,2H3/b11-6-
InChIKeyCRIYRMNJMZPSJX-WDZFZDKYSA-N
MW194.27 g/mol
LogP2.50
Rot. Bonds5

About 2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane

2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane (PubChem CID 10845500) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane
PubChem CID10845500
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane
SMILESC#CCC/C=C(/C)CCC1OCCO1
InChIInChI=1S/C12H18O2/c1-3-4-5-6-11(2)7-8-12-13-9-10-14-12/h1,6,12H,4-5,7-10H2,2H3/b11-6-
InChIKeyCRIYRMNJMZPSJX-WDZFZDKYSA-N
XLogP2.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxolane, 2-(3,7-dimethyl-2,6-octadien-1-yl)-
CID 6441536
2-[(7E)-8,12-dimethyltrideca-7,11-dien-3-ynyl]-2-methyl-1,3-dioxolane
CID 10356900
methyl (Z)-9-(1,3-dioxolan-2-yl)-7-methylnon-6-en-2-ynoate
CID 134857692
1-(3,3-Diethoxyprop-1-ynyl)cyclopentene
CID 134985873
CID 169268
CID 169268
2-(4,8-Dimethylnona-3,7-dienyl)-4-methyl-1,3-dioxolane
CID 11971160
2-(4,8-Dimethylnona-3,7-dien-1-YL)-4-methyl-1,3-dioxolane
CID 53423192
2-(3-Methyl-undec-3-enyl)-[1,3]dioxolane
CID 5368016
2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3-dioxolane
CID 10451180
2-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]-1,3-dioxolane
CID 11133747
8-Hept-2-ynylidene-1,4-dioxaspiro[4.5]decane
CID 11368320
2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxolane
CID 11748373

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane?
The IUPAC name of 2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane (CID 10845500) is 2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane?
The canonical SMILES for 2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane is C#CCC/C=C(/C)CCC1OCCO1.
What is the InChIKey of 2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane?
The InChIKey is CRIYRMNJMZPSJX-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-5-6-11(2)7-8-12-13-9-10-14-12/h1,6,12H,4-5,7-10H2,2H3/b11-6-.
What are the key properties of 2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane?
2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane has a molecular weight of 194.27 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-methyloct-3-en-7-ynyl]-1,3-dioxolane is sourced from PubChem (CID 10845500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).