(2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol

C14H26O3 — CID 25018184

IUPAC(2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CCCCC[C@H](C)O
InChIInChI=1S/C14H26O3/c1-5-12-13(17-14(3,4)16-12)10-8-6-7-9-11(2)15/h5,11-13,15H,1,6-10H2,2-4H3/t11-,12-,13-/m0/s1
InChIKeyIUPKRTJJUUOIQR-AVGNSLFASA-N
MW242.36 g/mol
LogP3.02
Rot. Bonds7

About (2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol

(2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol (PubChem CID 25018184) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol.

Molecular Properties

Compound Name(2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol
PubChem CID25018184
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1CCCCC[C@H](C)O
InChIInChI=1S/C14H26O3/c1-5-12-13(17-14(3,4)16-12)10-8-6-7-9-11(2)15/h5,11-13,15H,1,6-10H2,2-4H3/t11-,12-,13-/m0/s1
InChIKeyIUPKRTJJUUOIQR-AVGNSLFASA-N
XLogP3.02
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

(2S,6R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-ethenyloxane
CID 11579383
(4S,5S)-4-ethenyl-5-pentyl-1,3-dioxolan-2-one
CID 10103862
(E,4R,5S)-4-(methoxymethoxy)undec-2-en-5-ol
CID 10466412
(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
(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-ol
CID 11298584
(4S,5S)-5-(methoxymethoxy)undec-1-en-4-ol
CID 11322182
(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]butan-1-ol
CID 11513947
3-(Methoxymethoxy)oct-1-en-4-ol
CID 13025034
(2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-2-ol
CID 14164707
(4R,5S)-5-(methoxymethoxy)undec-1-en-4-ol
CID 16059325
5-(5-Butyl-2,2-dimethyl-[1,3]dioxolan-4-yl)-pent-4-en-2-ol
CID 24796888

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol?
The IUPAC name of (2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol (CID 25018184) is (2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol.
What is the SMILES notation for (2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol?
The canonical SMILES for (2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol is C=C[C@@H]1OC(C)(C)O[C@H]1CCCCC[C@H](C)O.
What is the InChIKey of (2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol?
The InChIKey is IUPKRTJJUUOIQR-AVGNSLFASA-N. The full InChI is InChI=1S/C14H26O3/c1-5-12-13(17-14(3,4)16-12)10-8-6-7-9-11(2)15/h5,11-13,15H,1,6-10H2,2-4H3/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol?
(2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol has a molecular weight of 242.36 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-ol is sourced from PubChem (CID 25018184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).