2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid

C15H26O5 — CID 59466844

IUPAC2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
SMILESCOC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CC(=O)O
InChIInChI=1S/C15H26O5/c1-10(2)7-6-8-11(18-5)14-12(9-13(16)17)19-15(3,4)20-14/h6,8,10-12,14H,7,9H2,1-5H3,(H,16,17)/b8-6-/t11?,12-,14+/m0/s1
InChIKeyNUMXBMQXHCKEKE-PWVSBMSHSA-N
MW286.37 g/mol
LogP2.60
Rot. Bonds7

About 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid

2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid (PubChem CID 59466844) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
PubChem CID59466844
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
SMILESCOC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CC(=O)O
InChIInChI=1S/C15H26O5/c1-10(2)7-6-8-11(18-5)14-12(9-13(16)17)19-15(3,4)20-14/h6,8,10-12,14H,7,9H2,1-5H3,(H,16,17)/b8-6-/t11?,12-,14+/m0/s1
InChIKeyNUMXBMQXHCKEKE-PWVSBMSHSA-N
XLogP2.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid 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 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid (CID 59466844) is 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid is COC(/C=C\CC(C)C)[C@H]1OC(C)(C)O[C@H]1CC(=O)O.
What is the InChIKey of 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is NUMXBMQXHCKEKE-PWVSBMSHSA-N. The full InChI is InChI=1S/C15H26O5/c1-10(2)7-6-8-11(18-5)14-12(9-13(16)17)19-15(3,4)20-14/h6,8,10-12,14H,7,9H2,1-5H3,(H,16,17)/b8-6-/t11?,12-,14+/m0/s1.
What are the key properties of 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid?
2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 286.37 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 59466844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).