(2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid

C13H22O3 — CID 101459009

IUPAC(2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid
SMILESC=C[C@@H](C)[C@H]1O[C@H]([C@H](C)C(=O)O)CC[C@@H]1C
InChIInChI=1S/C13H22O3/c1-5-8(2)12-9(3)6-7-11(16-12)10(4)13(14)15/h5,8-12H,1,6-7H2,2-4H3,(H,14,15)/t8-,9+,10+,11+,12-/m1/s1
InChIKeyKAMRDMQYESOUHD-WTPMCQDGSA-N
MW226.32 g/mol
LogP2.71
Rot. Bonds4

About (2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid

(2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid (PubChem CID 101459009) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid
PubChem CID101459009
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid
SMILESC=C[C@@H](C)[C@H]1O[C@H]([C@H](C)C(=O)O)CC[C@@H]1C
InChIInChI=1S/C13H22O3/c1-5-8(2)12-9(3)6-7-11(16-12)10(4)13(14)15/h5,8-12H,1,6-7H2,2-4H3,(H,14,15)/t8-,9+,10+,11+,12-/m1/s1
InChIKeyKAMRDMQYESOUHD-WTPMCQDGSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid with MolForge

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Related Compounds

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CID 86576803
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CID 13717348
7-Hydroxy-6-((penta-1,4-dien-3-yloxy)carbonyl)non-8-enoic acid
CID 71528000
Ethyl 4-ethyl-3-hydroxyhept-6-enoate
CID 86646120
Ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoate
CID 129304431
(2S,3R,6R)-2-hex-5-enyl-3,6-dimethyloxan-4-one
CID 9794332
Ethyl 2-(1-hydroxycyclohexyl)but-3-enoate
CID 10242289
Ethyl 2-(1-hydroxycyclopentyl)-3-butenoate
CID 10330364
(2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid
CID 11161135
methyl 2-[(2S,6R)-6-prop-2-enyloxan-2-yl]acetate
CID 11252605
3-Allyl-6-butyltetrahydro-pyrane-2,4-dione
CID 11344852
cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 11469912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid (CID 101459009) is (2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid is C=C[C@@H](C)[C@H]1O[C@H]([C@H](C)C(=O)O)CC[C@@H]1C.
What is the InChIKey of (2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid?
The InChIKey is KAMRDMQYESOUHD-WTPMCQDGSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-8(2)12-9(3)6-7-11(16-12)10(4)13(14)15/h5,8-12H,1,6-7H2,2-4H3,(H,14,15)/t8-,9+,10+,11+,12-/m1/s1.
What are the key properties of (2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid?
(2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid has a molecular weight of 226.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,5S,6S)-6-[(2R)-but-3-en-2-yl]-5-methyloxan-2-yl]propanoic acid is sourced from PubChem (CID 101459009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).