(E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid

C16H28O4 — CID 10613073

IUPAC(E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
SMILESC/C(=C\C(C)CC(C)C(=O)O)[C@@H]1CC[C@@](C)(C(C)O)O1
InChIInChI=1S/C16H28O4/c1-10(9-12(3)15(18)19)8-11(2)14-6-7-16(5,20-14)13(4)17/h8,10,12-14,17H,6-7,9H2,1-5H3,(H,18,19)/b11-8+/t10?,12?,13?,14-,16-/m0/s1
InChIKeyBVFQDPRIMUDOQZ-MFJRGMGOSA-N
MW284.40 g/mol
LogP3.00
Rot. Bonds6

About (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid

(E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid (PubChem CID 10613073) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
PubChem CID10613073
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid
SMILESC/C(=C\C(C)CC(C)C(=O)O)[C@@H]1CC[C@@](C)(C(C)O)O1
InChIInChI=1S/C16H28O4/c1-10(9-12(3)15(18)19)8-11(2)14-6-7-16(5,20-14)13(4)17/h8,10,12-14,17H,6-7,9H2,1-5H3,(H,18,19)/b11-8+/t10?,12?,13?,14-,16-/m0/s1
InChIKeyBVFQDPRIMUDOQZ-MFJRGMGOSA-N
XLogP3.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid?
The IUPAC name of (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid (CID 10613073) is (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid.
What is the SMILES notation for (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid?
The canonical SMILES for (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid is C/C(=C\C(C)CC(C)C(=O)O)[C@@H]1CC[C@@](C)(C(C)O)O1.
What is the InChIKey of (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid?
The InChIKey is BVFQDPRIMUDOQZ-MFJRGMGOSA-N. The full InChI is InChI=1S/C16H28O4/c1-10(9-12(3)15(18)19)8-11(2)14-6-7-16(5,20-14)13(4)17/h8,10,12-14,17H,6-7,9H2,1-5H3,(H,18,19)/b11-8+/t10?,12?,13?,14-,16-/m0/s1.
What are the key properties of (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid?
(E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid has a molecular weight of 284.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(2S,5S)-5-(1-hydroxyethyl)-5-methyloxolan-2-yl]-2,4-dimethylhept-5-enoic acid is sourced from PubChem (CID 10613073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).