(E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid

C20H34O6 — CID 46871893

IUPAC(E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid
SMILESCCC(/C=C/C(=O)O)CC(C)C[C@@]1(CC)C[C@@H](CC)[C@@H](CC(=O)O)OO1
InChIInChI=1S/C20H34O6/c1-5-15(8-9-18(21)22)10-14(4)12-20(7-3)13-16(6-2)17(25-26-20)11-19(23)24/h8-9,14-17H,5-7,10-13H2,1-4H3,(H,21,22)(H,23,24)/b9-8+/t14?,15?,16-,17-,20+/m1/s1
InChIKeyMTVPZQQFKNGFPG-DZPAVWSWSA-N
MW370.49 g/mol
LogP4.44
Rot. Bonds11

About (E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid

(E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid (PubChem CID 46871893) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is (E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid
PubChem CID46871893
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name(E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid
SMILESCCC(/C=C/C(=O)O)CC(C)C[C@@]1(CC)C[C@@H](CC)[C@@H](CC(=O)O)OO1
InChIInChI=1S/C20H34O6/c1-5-15(8-9-18(21)22)10-14(4)12-20(7-3)13-16(6-2)17(25-26-20)11-19(23)24/h8-9,14-17H,5-7,10-13H2,1-4H3,(H,21,22)(H,23,24)/b9-8+/t14?,15?,16-,17-,20+/m1/s1
InChIKeyMTVPZQQFKNGFPG-DZPAVWSWSA-N
XLogP4.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid?
The IUPAC name of (E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid (CID 46871893) is (E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid.
What is the SMILES notation for (E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid?
The canonical SMILES for (E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid is CCC(/C=C/C(=O)O)CC(C)C[C@@]1(CC)C[C@@H](CC)[C@@H](CC(=O)O)OO1.
What is the InChIKey of (E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid?
The InChIKey is MTVPZQQFKNGFPG-DZPAVWSWSA-N. The full InChI is InChI=1S/C20H34O6/c1-5-15(8-9-18(21)22)10-14(4)12-20(7-3)13-16(6-2)17(25-26-20)11-19(23)24/h8-9,14-17H,5-7,10-13H2,1-4H3,(H,21,22)(H,23,24)/b9-8+/t14?,15?,16-,17-,20+/m1/s1.
What are the key properties of (E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid?
(E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid has a molecular weight of 370.49 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(3S,5R,6R)-6-(carboxymethyl)-3,5-diethyldioxan-3-yl]-4-ethyl-6-methylhept-2-enoic acid is sourced from PubChem (CID 46871893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).