(1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol

C15H24O3 — CID 90799403

IUPAC(1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol
SMILESCC1=C(C=CC2(C)OCCO2)C(C)(C)CC[C@@H]1O
InChIInChI=1S/C15H24O3/c1-11-12(14(2,3)7-6-13(11)16)5-8-15(4)17-9-10-18-15/h5,8,13,16H,6-7,9-10H2,1-4H3/t13-/m0/s1
InChIKeyXEBPVYGRWRLBNP-ZDUSSCGKSA-N
MW252.35 g/mol
LogP2.80
Rot. Bonds2

About (1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol

(1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol (PubChem CID 90799403) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol
PubChem CID90799403
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol
SMILESCC1=C(C=CC2(C)OCCO2)C(C)(C)CC[C@@H]1O
InChIInChI=1S/C15H24O3/c1-11-12(14(2,3)7-6-13(11)16)5-8-15(4)17-9-10-18-15/h5,8,13,16H,6-7,9-10H2,1-4H3/t13-/m0/s1
InChIKeyXEBPVYGRWRLBNP-ZDUSSCGKSA-N
XLogP2.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol?
The IUPAC name of (1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol (CID 90799403) is (1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol.
What is the SMILES notation for (1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol?
The canonical SMILES for (1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol is CC1=C(C=CC2(C)OCCO2)C(C)(C)CC[C@@H]1O.
What is the InChIKey of (1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol?
The InChIKey is XEBPVYGRWRLBNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24O3/c1-11-12(14(2,3)7-6-13(11)16)5-8-15(4)17-9-10-18-15/h5,8,13,16H,6-7,9-10H2,1-4H3/t13-/m0/s1.
What are the key properties of (1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol?
(1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol has a molecular weight of 252.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,4,4-trimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 90799403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).