(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol

C20H30O3 — CID 101461400

IUPAC(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol
SMILESC#CC#C/C(=C\CO)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC
InChIInChI=1S/C20H30O3/c1-5-7-9-10-11-13-18-19(23-20(3,4)22-18)16-17(14-15-21)12-8-6-2/h2,14,18-19,21H,5,7,9-11,13,15-16H2,1,3-4H3/b17-14+/t18-,19-/m1/s1
InChIKeyADJXFPLJHIJBTJ-BOVXVXHCSA-N
MW318.46 g/mol
LogP3.81
Rot. Bonds9

About (Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol

(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol (PubChem CID 101461400) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol.

Molecular Properties

Compound Name(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol
PubChem CID101461400
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol
SMILESC#CC#C/C(=C\CO)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC
InChIInChI=1S/C20H30O3/c1-5-7-9-10-11-13-18-19(23-20(3,4)22-18)16-17(14-15-21)12-8-6-2/h2,14,18-19,21H,5,7,9-11,13,15-16H2,1,3-4H3/b17-14+/t18-,19-/m1/s1
InChIKeyADJXFPLJHIJBTJ-BOVXVXHCSA-N
XLogP3.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol with MolForge

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Related Compounds

8-(5-Hept-6-enyl-2,2-dimethyl-1,3-dioxolan-4-yl)oct-1-en-4,6-diyn-3-ol
CID 15081415
(4R,5R)-4-heptyl-2,2-dimethyl-5-[(2Z)-2-(2-prop-2-enoxyethylidene)hexa-3,5-diynyl]-1,3-dioxolane
CID 24766767
(2S)-1-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-3-en-2-ol
CID 10353584
5-(1,4-Dioxaspiro[4.5]dec-7-en-8-yl)pent-1-yn-3-ol
CID 10585134
(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxy-3-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-en-1-ol
CID 54200969
(E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradec-8-en-4,12-diyn-7-ol
CID 67122226
(4E,8E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol
CID 67122227
(E)-4-[(4R,5R)-5-hexyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-en-1-ol
CID 70643245
8-Methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradec-8-en-4,12-diyn-7-ol
CID 77284191
8-Methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradeca-4,8-dien-12-yn-7-ol
CID 77284192
ethane;(E)-8-methyl-1-[2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3-dioxolan-2-yl]tetradec-8-en-4,12-diyn-7-ol
CID 144360429
(E)-4-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)but-2-en-1-ol
CID 10331222

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol?
The IUPAC name of (Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol (CID 101461400) is (Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol.
What is the SMILES notation for (Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol?
The canonical SMILES for (Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol is C#CC#C/C(=C\CO)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC.
What is the InChIKey of (Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol?
The InChIKey is ADJXFPLJHIJBTJ-BOVXVXHCSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-7-9-10-11-13-18-19(23-20(3,4)22-18)16-17(14-15-21)12-8-6-2/h2,14,18-19,21H,5,7,9-11,13,15-16H2,1,3-4H3/b17-14+/t18-,19-/m1/s1.
What are the key properties of (Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol?
(Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol has a molecular weight of 318.46 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hept-2-en-4,6-diyn-1-ol is sourced from PubChem (CID 101461400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).