2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid

C14H24O4 — CID 10244142

IUPAC2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid
SMILESC/C=C1/C[C@](CC)(CCCC)OO[C@H]1CC(=O)O
InChIInChI=1S/C14H24O4/c1-4-7-8-14(6-3)10-11(5-2)12(17-18-14)9-13(15)16/h5,12H,4,6-10H2,1-3H3,(H,15,16)/b11-5-/t12-,14-/m0/s1
InChIKeyBJPWYJPXKWNMRI-DRHNYNEPSA-N
MW256.34 g/mol
LogP3.47
Rot. Bonds6

About 2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid

2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid (PubChem CID 10244142) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid
PubChem CID10244142
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid
SMILESC/C=C1/C[C@](CC)(CCCC)OO[C@H]1CC(=O)O
InChIInChI=1S/C14H24O4/c1-4-7-8-14(6-3)10-11(5-2)12(17-18-14)9-13(15)16/h5,12H,4,6-10H2,1-3H3,(H,15,16)/b11-5-/t12-,14-/m0/s1
InChIKeyBJPWYJPXKWNMRI-DRHNYNEPSA-N
XLogP3.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Plakortide N
CID 10090339
Plakortide M
CID 11724719
(-)-Muqubilin A
CID 21600068
Haterumadioxin A
CID 10425522
Plakortide H
CID 10044448
Muqubilin
CID 6436222
Epimuqubilin A
CID 21600069
Aikupikoxide A
CID 10002487
methyl 2-[(3R,6S)-4,6-diethyl-6-hexyl-3H-1,2-dioxin-3-yl]acetate
CID 11174033
Tasnemoxide A
CID 11189028
methyl 2-[(3R,6S)-4,6-diethyl-6-pentyl-3H-1,2-dioxin-3-yl]acetate
CID 11369629
(2R)-2-[(3R,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
CID 45267914

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid (CID 10244142) is 2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid is C/C=C1/C[C@](CC)(CCCC)OO[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid?
The InChIKey is BJPWYJPXKWNMRI-DRHNYNEPSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-7-8-14(6-3)10-11(5-2)12(17-18-14)9-13(15)16/h5,12H,4,6-10H2,1-3H3,(H,15,16)/b11-5-/t12-,14-/m0/s1.
What are the key properties of 2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid?
2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid has a molecular weight of 256.34 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4Z,6S)-6-butyl-6-ethyl-4-ethylidenedioxan-3-yl]acetic acid is sourced from PubChem (CID 10244142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).