[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol

C9H16O3 — CID 15283501

IUPAC[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol
SMILESC/C=C/[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C9H16O3/c1-4-5-7-8(6-10)12-9(2,3)11-7/h4-5,7-8,10H,6H2,1-3H3/b5-4+/t7-,8-/m0/s1
InChIKeyIKGNMWUYXYVJPN-VEVSIANRSA-N
MW172.22 g/mol
LogP1.07
Rot. Bonds2

About [(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol

[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol (PubChem CID 15283501) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol
PubChem CID15283501
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol
SMILESC/C=C/[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C9H16O3/c1-4-5-7-8(6-10)12-9(2,3)11-7/h4-5,7-8,10H,6H2,1-3H3/b5-4+/t7-,8-/m0/s1
InChIKeyIKGNMWUYXYVJPN-VEVSIANRSA-N
XLogP1.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.07
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

[(4S,5R)-2,2-dimethyl-5-[(E)-3-methylbut-1-enyl]-1,3-dioxolan-4-yl]methanol
CID 101368208
[(4R,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]methanol
CID 11217670
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127
(4R,5R)-2,2,4-trimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolane
CID 142958373
[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
CID 144515048
[5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 13091751
[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate
CID 134858909
[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]methanol
CID 10678820
[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]methanol
CID 14191868

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol (CID 15283501) is [(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol is C/C=C/[C@@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of [(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is IKGNMWUYXYVJPN-VEVSIANRSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-7-8(6-10)12-9(2,3)11-7/h4-5,7-8,10H,6H2,1-3H3/b5-4+/t7-,8-/m0/s1.
What are the key properties of [(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol?
[(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 172.22 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2,2-dimethyl-5-[(E)-prop-1-enyl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 15283501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).