4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane

C24H36O4 — CID 139609816

IUPAC4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CC(C#CC#CCC1OC(C)(C)OC1C=CCCCCC)OC(C)(C)OC
InChIInChI=1S/C24H36O4/c1-8-10-11-12-15-18-21-22(28-24(5,6)27-21)19-16-13-14-17-20(9-2)26-23(3,4)25-7/h9,15,18,20-22H,2,8,10-12,19H2,1,3-7H3
InChIKeyTWMMXBGORAALOP-UHFFFAOYSA-N
MW388.55 g/mol
LogP4.99
Rot. Bonds10

About 4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane

4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 139609816) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID139609816
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CC(C#CC#CCC1OC(C)(C)OC1C=CCCCCC)OC(C)(C)OC
InChIInChI=1S/C24H36O4/c1-8-10-11-12-15-18-21-22(28-24(5,6)27-21)19-16-13-14-17-20(9-2)26-23(3,4)25-7/h9,15,18,20-22H,2,8,10-12,19H2,1,3-7H3
InChIKeyTWMMXBGORAALOP-UHFFFAOYSA-N
XLogP4.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(8E,10E,12E)-1,14-bis(2-methoxyethoxymethoxy)heptadeca-8,10,12-trien-4,6-diyne
CID 44559590
[2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 16758933
(3R,4S,5S)-3,4-bis(methoxymethoxy)-5-prop-2-ynoxycyclopentene
CID 11168516
5-[(2R,5S)-5-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,5-dihydrofuran-2-yl]pent-1-ynyl-tri(propan-2-yl)silane
CID 11574697
(4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane
CID 24766767
methyl (Z)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134840307
5-[(2R,5S)-5-[(1R)-1-(methoxymethoxy)prop-2-enyl]-2,5-dihydrofuran-2-yl]pent-1-ynyl-tri(propan-2-yl)silane
CID 134939458
2-[6-(1-Ethoxyethoxy)-8-methylnon-7-en-3-ynyl]-2-methyl-1,3-dioxolane
CID 139255405
(E)-5-fluoro-4-(2-methoxyethoxymethoxy)-3-prop-2-enoxydodec-4-en-6-yne
CID 23242479
[(2R,3S,6S)-2-(ethoxycarbonyloxymethyl)-6-oct-1-ynyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 9548539
(4S)-2,2-dimethyl-4-[(Z)-pentadec-1-enyl]-1,3-dioxolane
CID 10566963
(4S,5S)-4-ethenyl-5-hept-2-ynyl-2,2-dimethyl-1,3-dioxolane
CID 10727751

Frequently Asked Questions

What is the IUPAC name of 4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane (CID 139609816) is 4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane is C=CC(C#CC#CCC1OC(C)(C)OC1C=CCCCCC)OC(C)(C)OC.
What is the InChIKey of 4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is TWMMXBGORAALOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-8-10-11-12-15-18-21-22(28-24(5,6)27-21)19-16-13-14-17-20(9-2)26-23(3,4)25-7/h9,15,18,20-22H,2,8,10-12,19H2,1,3-7H3.
What are the key properties of 4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane?
4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 388.55 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-1-enyl-5-[6-(2-methoxypropan-2-yloxy)oct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 139609816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).