1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol

C16H28O3 — CID 102161205

IUPAC1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
SMILESC=CC(C)(CCC=C(C)C)C(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H28O3/c1-7-16(6,10-8-9-12(2)3)14(17)13-11-18-15(4,5)19-13/h7,9,13-14,17H,1,8,10-11H2,2-6H3/t13-,14?,16?/m1/s1
InChIKeyBEZRHIDJISUDBH-VQCLRJIVSA-N
MW268.40 g/mol
LogP3.44
Rot. Bonds6

About 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol

1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol (PubChem CID 102161205) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol.

Molecular Properties

Compound Name1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
PubChem CID102161205
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
SMILESC=CC(C)(CCC=C(C)C)C(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H28O3/c1-7-16(6,10-8-9-12(2)3)14(17)13-11-18-15(4,5)19-13/h7,9,13-14,17H,1,8,10-11H2,2-6H3/t13-,14?,16?/m1/s1
InChIKeyBEZRHIDJISUDBH-VQCLRJIVSA-N
XLogP3.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
CID 122217449
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-en-2-ol
CID 11470214
(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 59052003
(2S,4R,5R)-4-[(1S,2S)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol
CID 102312826
(2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol
CID 102312824
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 13428079
2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid
CID 175078711
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
1,3-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propane-1,2-diol
CID 20700280
(2,2-dimethyl-1,3-dioxolan-4-yl)-(2,2,2-trifluoroethoxy)methanol
CID 173017765
(4S)-4-[(2S)-hex-5-en-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 135021066

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol?
The IUPAC name of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol (CID 102161205) is 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol.
What is the SMILES notation for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol?
The canonical SMILES for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol is C=CC(C)(CCC=C(C)C)C(O)[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol?
The InChIKey is BEZRHIDJISUDBH-VQCLRJIVSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-16(6,10-8-9-12(2)3)14(17)13-11-18-15(4,5)19-13/h7,9,13-14,17H,1,8,10-11H2,2-6H3/t13-,14?,16?/m1/s1.
What are the key properties of 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol?
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol has a molecular weight of 268.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol is sourced from PubChem (CID 102161205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).