(2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol

C13H24O3 — CID 134867169

IUPAC(2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol
SMILESC=C(C)C[C@H](O)C[C@@H]1COC(CC)(CC)O1
InChIInChI=1S/C13H24O3/c1-5-13(6-2)15-9-12(16-13)8-11(14)7-10(3)4/h11-12,14H,3,5-9H2,1-2,4H3/t11-,12+/m0/s1
InChIKeyIYUGNMZFMQSHMX-NWDGAFQWSA-N
MW228.33 g/mol
LogP2.64
Rot. Bonds6

About (2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol

(2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol (PubChem CID 134867169) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol
PubChem CID134867169
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol
SMILESC=C(C)C[C@H](O)C[C@@H]1COC(CC)(CC)O1
InChIInChI=1S/C13H24O3/c1-5-13(6-2)15-9-12(16-13)8-11(14)7-10(3)4/h11-12,14H,3,5-9H2,1-2,4H3/t11-,12+/m0/s1
InChIKeyIYUGNMZFMQSHMX-NWDGAFQWSA-N
XLogP2.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.64
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

1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol
CID 53465510
(2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 10888665
(2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 11019582
(2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-ol
CID 14164707
7-Hydroxy-8-methylnon-8-en-2-one ethylene ketal
CID 129811574
(r)-1-((r)-2,2-Dimethyl-1,3-dioxolan-4-yl)hept-6-en-2-ol
CID 129841057
(2R)-4-(2-prop-2-enyl-1,3-dioxolan-2-yl)butan-2-ol
CID 130989675
(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-ol
CID 134978759
(3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-ol
CID 162420027
7-Methyl-1,4-dioxaspiro[4.6]undec-7-en-10-ol
CID 10797572
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-en-1-ol
CID 10931889
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 13895972

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol?
The IUPAC name of (2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol (CID 134867169) is (2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol.
What is the SMILES notation for (2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol?
The canonical SMILES for (2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol is C=C(C)C[C@H](O)C[C@@H]1COC(CC)(CC)O1.
What is the InChIKey of (2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol?
The InChIKey is IYUGNMZFMQSHMX-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-13(6-2)15-9-12(16-13)8-11(14)7-10(3)4/h11-12,14H,3,5-9H2,1-2,4H3/t11-,12+/m0/s1.
What are the key properties of (2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol?
(2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol has a molecular weight of 228.33 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-methylpent-4-en-2-ol is sourced from PubChem (CID 134867169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).