(2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid

C15H26O3 — CID 11161135

IUPAC(2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid
SMILESC=CC[C@H]1C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O)O1
InChIInChI=1S/C15H26O3/c1-4-7-13-10-12(3)14(18-13)9-6-5-8-11(2)15(16)17/h4,11-14H,1,5-10H2,2-3H3,(H,16,17)/t11-,12-,13-,14-/m0/s1
InChIKeyGFHVPDBNGUWXPC-XUXIUFHCSA-N
MW254.37 g/mol
LogP3.64
Rot. Bonds8

About (2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid

(2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid (PubChem CID 11161135) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid
PubChem CID11161135
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid
SMILESC=CC[C@H]1C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O)O1
InChIInChI=1S/C15H26O3/c1-4-7-13-10-12(3)14(18-13)9-6-5-8-11(2)15(16)17/h4,11-14H,1,5-10H2,2-3H3,(H,16,17)/t11-,12-,13-,14-/m0/s1
InChIKeyGFHVPDBNGUWXPC-XUXIUFHCSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid?
The IUPAC name of (2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid (CID 11161135) is (2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid.
What is the SMILES notation for (2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid?
The canonical SMILES for (2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid is C=CC[C@H]1C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O)O1.
What is the InChIKey of (2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid?
The InChIKey is GFHVPDBNGUWXPC-XUXIUFHCSA-N. The full InChI is InChI=1S/C15H26O3/c1-4-7-13-10-12(3)14(18-13)9-6-5-8-11(2)15(16)17/h4,11-14H,1,5-10H2,2-3H3,(H,16,17)/t11-,12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid?
(2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid has a molecular weight of 254.37 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-[(2S,3S,5S)-3-methyl-5-prop-2-enyloxolan-2-yl]hexanoic acid is sourced from PubChem (CID 11161135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).