(2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid

C12H16O3 — CID 146164827

IUPAC(2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid
SMILESC=C[C@H](C)CC[C@H](C(=O)O)c1ccoc1
InChIInChI=1S/C12H16O3/c1-3-9(2)4-5-11(12(13)14)10-6-7-15-8-10/h3,6-9,11H,1,4-5H2,2H3,(H,13,14)/t9-,11-/m0/s1
InChIKeySVARDYVLZFVLHV-ONGXEEELSA-N
MW208.26 g/mol
LogP3.05
Rot. Bonds6

About (2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid

(2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid (PubChem CID 146164827) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid.

Molecular Properties

Compound Name(2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid
PubChem CID146164827
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid
SMILESC=C[C@H](C)CC[C@H](C(=O)O)c1ccoc1
InChIInChI=1S/C12H16O3/c1-3-9(2)4-5-11(12(13)14)10-6-7-15-8-10/h3,6-9,11H,1,4-5H2,2H3,(H,13,14)/t9-,11-/m0/s1
InChIKeySVARDYVLZFVLHV-ONGXEEELSA-N
XLogP3.05
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic 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 (2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid?
The IUPAC name of (2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid (CID 146164827) is (2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid.
What is the SMILES notation for (2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid?
The canonical SMILES for (2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid is C=C[C@H](C)CC[C@H](C(=O)O)c1ccoc1.
What is the InChIKey of (2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid?
The InChIKey is SVARDYVLZFVLHV-ONGXEEELSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-9(2)4-5-11(12(13)14)10-6-7-15-8-10/h3,6-9,11H,1,4-5H2,2H3,(H,13,14)/t9-,11-/m0/s1.
What are the key properties of (2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid?
(2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid has a molecular weight of 208.26 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(furan-3-yl)-5-methylhept-6-enoic acid is sourced from PubChem (CID 146164827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).