(E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid

C17H28O4 — CID 139691192

IUPAC(E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid
SMILESCC/C=C/C(COC1CCCCO1)C(/C=C/CC)C(=O)O
InChIInChI=1S/C17H28O4/c1-3-5-9-14(15(17(18)19)10-6-4-2)13-21-16-11-7-8-12-20-16/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3,(H,18,19)/b9-5+,10-6+
InChIKeyKYHKTNABOYMPKJ-NXZHAISVSA-N
MW296.41 g/mol
LogP3.78
Rot. Bonds9

About (E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid

(E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid (PubChem CID 139691192) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid
PubChem CID139691192
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid
SMILESCC/C=C/C(COC1CCCCO1)C(/C=C/CC)C(=O)O
InChIInChI=1S/C17H28O4/c1-3-5-9-14(15(17(18)19)10-6-4-2)13-21-16-11-7-8-12-20-16/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3,(H,18,19)/b9-5+,10-6+
InChIKeyKYHKTNABOYMPKJ-NXZHAISVSA-N
XLogP3.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7,7-dimethyl-8-[(tetrahydro-2H-pyran-2-yl)oxy]-5-octenoic acid
CID 13276460
7,7-Dimethyl-8-(oxan-2-yloxy)oct-5-enoic acid
CID 54492335
(E)-2-[(E)-but-1-enyl]-3-(oxolan-2-yloxymethyl)hept-4-enoic acid
CID 139691179
(5Z,8Z,11Z,14Z)-13-methyl-20-(oxan-2-yloxy)icosa-5,8,11,14-tetraenoic acid
CID 172270348
(1R,4S,5R)-4,5-bis(methoxymethoxymethyl)cyclopent-2-ene-1-carboxylic acid
CID 10730035
ethyl (E,3S)-3-(oxan-2-yloxymethyl)dec-4-enoate
CID 11120542
ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate
CID 122408214

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid?
The IUPAC name of (E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid (CID 139691192) is (E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid.
What is the SMILES notation for (E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid?
The canonical SMILES for (E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid is CC/C=C/C(COC1CCCCO1)C(/C=C/CC)C(=O)O.
What is the InChIKey of (E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid?
The InChIKey is KYHKTNABOYMPKJ-NXZHAISVSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-5-9-14(15(17(18)19)10-6-4-2)13-21-16-11-7-8-12-20-16/h5-6,9-10,14-16H,3-4,7-8,11-13H2,1-2H3,(H,18,19)/b9-5+,10-6+.
What are the key properties of (E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid?
(E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid has a molecular weight of 296.41 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-but-1-enyl]-3-(oxan-2-yloxymethyl)hept-4-enoic acid is sourced from PubChem (CID 139691192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).