(3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid

C16H26O4 — CID 154930702

IUPAC(3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid
SMILESC/C=C(\C=C/COC)[C@@]1(CC)COC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C16H26O4/c1-6-12(9-8-10-19-5)16(7-2)11-20-15(3,4)13(16)14(17)18/h6,8-9,13H,7,10-11H2,1-5H3,(H,17,18)/b9-8-,12-6+/t13-,16+/m0/s1
InChIKeyNQQUJRIZOZJPQL-XOYZXSBDSA-N
MW282.38 g/mol
LogP3.04
Rot. Bonds6

About (3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid

(3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid (PubChem CID 154930702) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid
PubChem CID154930702
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid
SMILESC/C=C(\C=C/COC)[C@@]1(CC)COC(C)(C)[C@@H]1C(=O)O
InChIInChI=1S/C16H26O4/c1-6-12(9-8-10-19-5)16(7-2)11-20-15(3,4)13(16)14(17)18/h6,8-9,13H,7,10-11H2,1-5H3,(H,17,18)/b9-8-,12-6+/t13-,16+/m0/s1
InChIKeyNQQUJRIZOZJPQL-XOYZXSBDSA-N
XLogP3.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid (CID 154930702) is (3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid is C/C=C(\C=C/COC)[C@@]1(CC)COC(C)(C)[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid?
The InChIKey is NQQUJRIZOZJPQL-XOYZXSBDSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-12(9-8-10-19-5)16(7-2)11-20-15(3,4)13(16)14(17)18/h6,8-9,13H,7,10-11H2,1-5H3,(H,17,18)/b9-8-,12-6+/t13-,16+/m0/s1.
What are the key properties of (3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid?
(3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-ethyl-4-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]-2,2-dimethyloxolane-3-carboxylic acid is sourced from PubChem (CID 154930702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).