2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid

C18H30O5 — CID 44357178

IUPAC2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid
SMILESCC(C)/C=C/C(=O)C(C)CCCC1(COC(CO1)CC(=O)O)C
InChIInChI=1S/C18H30O5/c1-13(2)7-8-16(19)14(3)6-5-9-18(4)12-22-15(11-23-18)10-17(20)21/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,20,21)/b8-7+
InChIKeyFZBYJYYCJTZORP-BQYQJAHWSA-N
MW326.40 g/mol
LogP2.40
Rot. Bonds9

About 2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid

2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid (PubChem CID 44357178) has the molecular formula C18H30O5 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid
PubChem CID44357178
Molecular FormulaC18H30O5
Molecular Weight326.40 g/mol
Exact Mass326.21
IUPAC Name2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid
SMILESCC(C)/C=C/C(=O)C(C)CCCC1(COC(CO1)CC(=O)O)C
InChIInChI=1S/C18H30O5/c1-13(2)7-8-16(19)14(3)6-5-9-18(4)12-22-15(11-23-18)10-17(20)21/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,20,21)/b8-7+
InChIKeyFZBYJYYCJTZORP-BQYQJAHWSA-N
XLogP2.40
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity429

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid with MolForge

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Related Compounds

(3R,4S,5S,7R,9E,11R,12R)-12-Ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
CID 5282031
2-[(3R,4R,6S)-4,6-diethyl-6-[(E,2S,4R)-4-ethyl-2-methyl-7-oxooct-5-enyl]dioxan-3-yl]acetic acid
CID 46886694
Manadoperoxide C
CID 46850184
Plakortide F (Free Acid)
CID 46879407
12-Ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 174243
Aikupikoxide D
CID 10893988
Negombatoperoxide B
CID 46939506
Strasseriolide A
CID 156582943
2-[(1R,4S,5R)-4-[(E)-8-hydroxy-4,8-dimethyl-5-oxonon-6-enyl]-4-methyl-3,8-dioxabicyclo[3.2.1]octan-1-yl]acetic acid
CID 44379495
amphiasterin B1
CID 44418803
plakortolide I(M)
CID 10990176
2-[(3S,4S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid
CID 23427676

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid?
The IUPAC name of 2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid (CID 44357178) is 2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid is CC(C)/C=C/C(=O)C(C)CCCC1(COC(CO1)CC(=O)O)C.
What is the InChIKey of 2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid?
The InChIKey is FZBYJYYCJTZORP-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H30O5/c1-13(2)7-8-16(19)14(3)6-5-9-18(4)12-22-15(11-23-18)10-17(20)21/h7-8,13-15H,5-6,9-12H2,1-4H3,(H,20,21)/b8-7+.
What are the key properties of 2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid?
2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid has a molecular weight of 326.40 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-4,8-dimethyl-5-oxonon-6-enyl]-5-methyl-1,4-dioxan-2-yl]acetic acid is sourced from PubChem (CID 44357178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).